├── .gitignore ├── AUTHORS.md ├── LICENSE.md ├── README.md ├── examples ├── README.md ├── clean.sh ├── nu1000.cif ├── run_GUI.py ├── run_porE.py └── structures │ ├── cif │ ├── ACOLIP.cif │ ├── BUDDIO.cif │ ├── NU1000.cif │ ├── dut49_co.cif │ ├── dut49_cu.cif │ ├── dut49_zn.cif │ ├── dut8open_exp_vesta_conv.cif │ ├── dut8open_vcrelaxed_vesta_conv.cif │ ├── hkust1_vesta_conv.cif │ ├── irmof10_vesta_conv.cif │ ├── mof200.cif │ ├── mof210_vesta.vesta │ ├── mof210_vesta_syminqeuivalent.vesta │ ├── mof5_vesta_conv.cif │ ├── porE370 │ │ ├── ABUWOJ_clean_min_charges.cif │ │ ├── ACOLIP_clean_min_charges.cif │ │ ├── AFITIT_clean_min_charges.cif │ │ ├── AGARUW_clean_min_charges.cif │ │ ├── AHOKIR01_clean_min_charges.cif │ │ ├── AMIKOX_clean_min_charges.cif │ │ ├── AMILUE_clean_min_charges.cif │ │ ├── AMUCOB_clean_min_charges.cif │ │ ├── ANUGIA_clean_min_charges.cif │ │ ├── APEBED_clean_min_charges.cif │ │ ├── AROFET_clean_min_charges.cif │ │ ├── ATOXEN_clean_min_charges.cif │ │ ├── AVAQIX_clean_min_charges.cif │ │ ├── AVIMOI_clean_min_charges.cif │ │ ├── BAEDTA01_clean_min_charges.cif │ │ ├── BALMUW01_clean_min_charges.cif │ │ ├── BARZAW_clean_min_charges.cif │ │ ├── BENXUP_clean_min_charges.cif │ │ ├── BERGAI_clean_min_charges.cif │ │ ├── BETGAK_clean_min_charges.cif │ │ ├── BIBBUL_clean_min_charges.cif │ │ ├── BOJCIN_clean_min_charges.cif │ │ ├── BONWAD_clean_min_charges.cif │ │ ├── BONWIL_clean_min_charges.cif │ │ ├── BOWQAG_clean_min_charges.cif │ │ ├── BUDDIO_clean_min_charges.cif │ │ ├── BUVXOG_clean_min_charges.cif │ │ ├── CANRUG_clean_min_charges.cif │ │ ├── CATART03_clean_min_charges.cif │ │ ├── CEGDUO_clean_min_charges.cif │ │ ├── CEGWER_clean_min_charges.cif │ │ ├── CEHZAR01_clean_min_charges.cif │ │ ├── CESYEF_clean_min_charges.cif │ │ ├── CICYIX_clean_min_charges.cif │ │ ├── CIGYAU_clean_min_charges.cif │ │ ├── COGWEB_clean_min_charges.cif │ │ ├── COYTEQ_clean_min_charges.cif │ │ ├── CUHPUR_clean_min_charges.cif │ │ ├── CUMDIY_clean_min_charges.cif │ │ ├── CUNFOH01_clean_min_charges.cif │ │ ├── CUNWEO_clean_min_charges.cif │ │ ├── CUTKOS_clean_min_charges.cif │ │ ├── CUYHIO_clean_min_charges.cif │ │ ├── DAGDIZ_clean_min_charges.cif │ │ ├── DAJHUS_clean_min_charges.cif │ │ ├── DEGJIK_clean_min_charges.cif │ │ ├── DEJCEB_clean_min_charges.cif │ │ ├── DEYLUQ_clean_min_charges.cif │ │ ├── DEYVUA_clean_min_charges.cif │ │ ├── DIDDOK_clean_min_charges.cif │ │ ├── DOGZIJ_clean_min_charges.cif │ │ ├── DOQGUM_clean_min_charges.cif │ │ ├── DOTTUC_charged_min_charges.cif │ │ ├── DOTWAL_clean_min_charges.cif │ │ ├── DUBWON_clean_min_charges.cif │ │ ├── EBEMEF_clean_min_charges.cif │ │ ├── EBEMII_clean_min_charges.cif │ │ ├── ECAHAT_clean_min_charges.cif │ │ ├── ECIWUJ_clean_min_charges.cif │ │ ├── EDUSIF_clean_min_charges.cif │ │ ├── EGEJIK_clean5b_min_charges.cif │ │ ├── EKOPIE_clean_min_charges.cif │ │ ├── EKOPOK_clean_min_charges.cif │ │ ├── EMITUQ_clean_min_charges.cif │ │ ├── EQIWAD_clean_min_charges.cif │ │ ├── ERUFUS_clean_min_charges.cif │ │ ├── ESEVIH_clean_min_charges.cif │ │ ├── EXEWAG_clean_min_charges.cif │ │ ├── EZABEN_clean_min_charges.cif │ │ ├── EZUCIM_clean_min_charges.cif │ │ ├── FAGREM_clean_min_charges.cif │ │ ├── FAKLOU_clean_min_charges.cif │ │ ├── FAPTIB_clean_min_charges.cif │ │ ├── FECWOB01_clean_min_charges.cif │ │ ├── FECZAQ_manual_min_charges.cif │ │ ├── FEFCUQ_clean_min_charges.cif │ │ ├── FEFDAX_clean_min_charges.cif │ │ ├── FERHAN_clean_min_charges.cif │ │ ├── FEWGUL_clean_min_charges.cif │ │ ├── FEZREJ_clean_min_charges.cif │ │ ├── FIJCUX01_clean_min_charges.cif │ │ ├── FIPWOS_clean_min_charges.cif │ │ ├── FIRVEH_clean_min_charges.cif │ │ ├── FOHCIP_clean_min_charges.cif │ │ ├── FUNBAS_clean_min_charges.cif │ │ ├── FUNBEW_clean_min_charges.cif │ │ ├── FUNBIA_clean_min_charges.cif │ │ ├── FUNBOG_clean_min_charges.cif │ │ ├── FUNCAT_clean_min_charges.cif │ │ ├── FUNCEX_clean_min_charges.cif │ │ ├── GACQAE_clean_min_charges.cif │ │ ├── GALCED_clean_min_charges.cif │ │ ├── GAXWEJ_clean_min_charges.cif │ │ ├── GAYFUJ_clean_min_charges.cif │ │ ├── GEDLIM_clean_min_charges.cif │ │ ├── GEHSAN_clean_min_charges.cif │ │ ├── GIDKOU_clean_min_charges.cif │ │ ├── GIMSIG_clean_min_charges.cif │ │ ├── GIMVAA_clean_min_charges.cif │ │ ├── GINLIA_clean_min_charges.cif │ │ ├── GITWIQ_clean_min_charges.cif │ │ ├── GIZJOP_clean_min_charges.cif │ │ ├── GOMRAC_clean_min_charges.cif │ │ ├── GUFREF_clean_min_charges.cif │ │ ├── GULPIN_clean_min_charges.cif │ │ ├── GUWDUY_clean_min_charges.cif │ │ ├── GUXLIU_clean_min_charges.cif │ │ ├── GUYLOC_clean_min_charges.cif │ │ ├── GUYLUI_clean_min_charges.cif │ │ ├── HABRIN_clean_min_charges.cif │ │ ├── HAKWUM_clean_min_charges.cif │ │ ├── HAMJOW_clean_min_charges.cif │ │ ├── HAZNON_clean_min_charges.cif │ │ ├── HEBKEG_clean_min_charges.cif │ │ ├── HEGJUZ_clean_min_charges.cif │ │ ├── HEKTUO_clean_min_charges.cif │ │ ├── HEZKIH_clean_min_charges.cif │ │ ├── HICVUM_clean_min_charges.cif │ │ ├── HIFTOG_clean_min_charges.cif │ │ ├── HIFVOI_clean_min_charges.cif │ │ ├── HIHGOW_clean_min_charges.cif │ │ ├── HIMSAY_clean_min_charges.cif │ │ ├── HOWPOZ_clean_min_charges.cif │ │ ├── HUHJAW_clean_min_charges.cif │ │ ├── HUTTIA_clean_min_charges.cif │ │ ├── IBICAZ_clean_min_charges.cif │ │ ├── IBICED_clean_min_charges.cif │ │ ├── ICANEH_clean_min_charges.cif │ │ ├── ICEGED_clean_min_charges.cif │ │ ├── IJENER_clean_min_charges.cif │ │ ├── ILOJEZ_clean_min_charges.cif │ │ ├── IQUNAJ_clean_min_charges.cif │ │ ├── ISIMAZ_clean_min_charges.cif │ │ ├── ISOHEE_clean_min_charges.cif │ │ ├── IXISAJ_clean_min_charges.cif │ │ ├── IXISOX_clean_min_charges.cif │ │ ├── IXODUV_clean_min_charges.cif │ │ ├── IXUREZ_clean_min_charges.cif │ │ ├── IYIGEC_clean_min_charges.cif │ │ ├── IYUJAO_clean_min_charges.cif │ │ ├── JIVFUQ_clean_min_charges.cif │ │ ├── KAVROQ_clean_min_charges.cif │ │ ├── KAXQIL_clean_min_charges.cif │ │ ├── KAYBIX_clean_min_charges.cif │ │ ├── KAYBUJ_clean_min_charges.cif │ │ ├── KEFBEE_clean_min_charges.cif │ │ ├── KEWZOD_clean_min_charges.cif │ │ ├── KEXKAB_clean_min_charges.cif │ │ ├── KEXKEF_clean_min_charges.cif │ │ ├── KINHAS_clean_min_charges.cif │ │ ├── KINKAV_clean_min_charges.cif │ │ ├── KIXXOG_clean_min_charges.cif │ │ ├── KIYMAI_clean_min_charges.cif │ │ ├── KOMHAW_clean_min_charges.cif │ │ ├── KUNWEW_clean_min_charges.cif │ │ ├── LABJUV_clean_min_charges.cif │ │ ├── LACJAC_clean_min_charges.cif │ │ ├── LADHEF_clean_min_charges.cif │ │ ├── LAGCED_clean_min_charges.cif │ │ ├── LAGNOY_clean_min_charges.cif │ │ ├── LAGNUE_clean_min_charges.cif │ │ ├── LAGWEX_clean_h_min_charges.cif │ │ ├── LASYOU_clean_min_charges.cif │ │ ├── LAVSUY_clean_min_charges.cif │ │ ├── LEDCAA_clean_min_charges.cif │ │ ├── LEGGEK_clean_min_charges.cif │ │ ├── LELMIA01_clean_min_charges.cif │ │ ├── LEMNOH_clean_min_charges.cif │ │ ├── LENRUS_clean_min_charges.cif │ │ ├── LIFWOO_clean_min_charges.cif │ │ ├── LIHSEB_clean_min_charges.cif │ │ ├── LIKFOB_clean_min_charges.cif │ │ ├── LOFZUB_clean_min_charges.cif │ │ ├── LOQLEJ_manual_min_charges.cif │ │ ├── LUFQUZ02_freeONLY_min_charges.cif │ │ ├── LUVTEC_clean_min_charges.cif │ │ ├── MADVUJ_clean_min_charges.cif │ │ ├── MADWAQ_clean_min_charges.cif │ │ ├── MAKXAZ_clean_min_charges.cif │ │ ├── MATTUX_clean_min_charges.cif │ │ ├── MATVAF_clean_min_charges.cif │ │ ├── MATVEJ_clean_min_charges.cif │ │ ├── MEJQEZ_clean_min_charges.cif │ │ ├── MIBQAR18_clean_min_charges.cif │ │ ├── MIDRAT_clean_min_charges.cif │ │ ├── MIHHOA_clean_min_charges.cif │ │ ├── MIKJAR_clean_min_charges.cif │ │ ├── MIMVEJ_clean_min_charges.cif │ │ ├── MOCKEV_clean_min_charges.cif │ │ ├── MOGVAG_clean_min_charges.cif │ │ ├── MOYYEF_clean_min_charges.cif │ │ ├── MOYYIJ_clean_min_charges.cif │ │ ├── NADZEZ_clean_min_charges.cif │ │ ├── NALWOO_clean_min_charges.cif │ │ ├── NARTUX_clean_min_charges.cif │ │ ├── NASCIV_clean_min_charges.cif │ │ ├── NEHZIK_clean_min_charges.cif │ │ ├── NEVJEF_clean_min_charges.cif │ │ ├── NISCOJ_clean_min_charges.cif │ │ ├── NOCKUM_clean_min_charges.cif │ │ ├── NUTQAV_clean_min_charges.cif │ │ ├── NUYWOU_clean_min_charges.cif │ │ ├── ODIXEG_clean_min_charges.cif │ │ ├── ODODIW_clean_min_charges.cif │ │ ├── OFERUN02_clean_h_min_charges.cif │ │ ├── OFUYUL_clean_min_charges.cif │ │ ├── OHAKIS_clean_min_charges.cif │ │ ├── OJICUG_clean_min_charges.cif │ │ ├── OSAXAI_clean_min_charges.cif │ │ ├── OTAVOV_clean_min_charges.cif │ │ ├── OVICUS_clean_min_charges.cif │ │ ├── PAKXIK_clean_min_charges.cif │ │ ├── PAMVEG_clean_min_charges.cif │ │ ├── PAPXUB_clean_min_charges.cif │ │ ├── PASKAX_clean_min_charges.cif │ │ ├── PASTOU_clean_min_charges.cif │ │ ├── PEGBUA_clean_min_charges.cif │ │ ├── PELNEA01_clean_min_charges.cif │ │ ├── PEMRIK_clean_min_charges.cif │ │ ├── PEPXIS_clean_min_charges.cif │ │ ├── PEVPUD_clean_min_charges.cif │ │ ├── PIFPIE_clean_min_charges.cif │ │ ├── PIHNUQ_clean_min_charges.cif │ │ ├── PIJJOI_clean_min_charges.cif │ │ ├── POKXIX_clean_min_charges.cif │ │ ├── PORVUO_clean_min_charges.cif │ │ ├── PUQXUV_clean_min_charges.cif │ │ ├── PUSDOX_clean_min_charges.cif │ │ ├── PUWCUF_clean_min_charges.cif │ │ ├── QARTEK_clean_min_charges.cif │ │ ├── QATHOK_clean_min_charges.cif │ │ ├── QAVWAN_clean_min_charges.cif │ │ ├── QEFNAQ_neutral_min_charges.cif │ │ ├── QEKLID_clean_min_charges.cif │ │ ├── QESYOD_clean_min_charges.cif │ │ ├── QEVKOS_clean_min_charges.cif │ │ ├── QEYWUN_clean_min_charges.cif │ │ ├── QIFLUO_clean_min_charges.cif │ │ ├── QOCRUW_clean_min_charges.cif │ │ ├── QOJVAM_clean_min_charges.cif │ │ ├── QOKCID_clean_min_charges.cif │ │ ├── QOMDUS_clean_min_charges.cif │ │ ├── QOMFAA_clean_min_charges.cif │ │ ├── QUGBUQ_clean_min_charges.cif │ │ ├── QUGNOV_clean_min_charges.cif │ │ ├── QUJFUX_clean_min_charges.cif │ │ ├── QUPHUF_clean_min_charges.cif │ │ ├── QUQFIS_clean_min_charges.cif │ │ ├── QUQPOI_clean_min_charges.cif │ │ ├── QURSEC_clean_min_charges.cif │ │ ├── QUVDUH_clean_min_charges.cif │ │ ├── RABHAZ_clean_min_charges.cif │ │ ├── RATDAS02_clean_min_charges.cif │ │ ├── RAXCOK_clean_min_charges.cif │ │ ├── RAXDAX_clean_min_charges.cif │ │ ├── RAZYIC_clean_min_charges.cif │ │ ├── RAZYOI_clean_min_charges.cif │ │ ├── README.md │ │ ├── REDROI_clean_min_charges.cif │ │ ├── REGLOG_clean_min_charges.cif │ │ ├── REYCOP_clean_min_charges.cif │ │ ├── RIFDUG01_clean_min_charges.cif │ │ ├── RIPNIP_clean_min_charges.cif │ │ ├── RIVDEF_clean_min_charges.cif │ │ ├── RUCGOM_clean_min_charges.cif │ │ ├── RUFMUA_clean_min_charges.cif │ │ ├── RURPEA_clean_min_charges.cif │ │ ├── RUVMAX_clean_min_charges.cif │ │ ├── SAMLAV02_clean_min_charges.cif │ │ ├── SEFBOV_clean_min_charges.cif │ │ ├── SEFSOM_clean_min_charges.cif │ │ ├── SEHTEF_clean_min_charges.cif │ │ ├── SERJUV_clean_min_charges.cif │ │ ├── SETFUT_clean_min_charges.cif │ │ ├── SEYDUW_clean_min_charges.cif │ │ ├── SUHHOT_clean_min_charges.cif │ │ ├── SUJQOE_clean_min_charges.cif │ │ ├── SUJREV_clean_min_charges.cif │ │ ├── SUKYIH_clean_min_charges.cif │ │ ├── TADCAE_clean_min_charges.cif │ │ ├── TARWAK_clean_min_charges.cif │ │ ├── TARWEO_clean_min_charges.cif │ │ ├── TASXIW_clean_min_charges.cif │ │ ├── TECTUS_clean_min_charges.cif │ │ ├── TEDGOA_clean_min_charges.cif │ │ ├── TENLIJ_clean_min_charges.cif │ │ ├── TERFUT_clean_min_charges.cif │ │ ├── TETZID_clean_min_charges.cif │ │ ├── TISKOW_clean_min_charges.cif │ │ ├── TOHYUL_clean_min_charges.cif │ │ ├── TOLGOR_clean_min_charges.cif │ │ ├── UBACOR_clean_min_charges.cif │ │ ├── UBACUX_clean_min_charges.cif │ │ ├── UBUMAH_clean_min_charges.cif │ │ ├── UKUBIM_clean_min_charges.cif │ │ ├── ULOGIL_clean_min_charges.cif │ │ ├── UMEXUF_clean_min_charges.cif │ │ ├── UTEWOG_clean_min_charges.cif │ │ ├── UVARIT_clean_min_charges.cif │ │ ├── UXEQOE_clean_min_charges.cif │ │ ├── VACFOV01_clean_min_charges.cif │ │ ├── VACFUB01_clean_min_charges.cif │ │ ├── VAGTUU_clean_min_charges.cif │ │ ├── VAPFOJ_clean_min_charges.cif │ │ ├── VAPFUP_clean_min_charges.cif │ │ ├── VASKOR_clean_min_charges.cif │ │ ├── VEHKAW_charged_min_charges.cif │ │ ├── VEJYUF01_clean_min_charges.cif │ │ ├── VEMMAC_clean_min_charges.cif │ │ ├── VIRVEY_clean_min_charges.cif │ │ ├── VISTOG_clean_min_charges.cif │ │ ├── VISTUM_clean_min_charges.cif │ │ ├── VONBIK_clean_min_charges.cif │ │ ├── VUQKOI_clean_min_charges.cif │ │ ├── VUQKUO_clean_min_charges.cif │ │ ├── WABTOK_clean_min_charges.cif │ │ ├── WALBOC01_clean_min_charges.cif │ │ ├── WEBREC_clean_min_charges.cif │ │ ├── WECJAR_clean_min_charges.cif │ │ ├── WEMNAF_clean_min_charges.cif │ │ ├── WENDIE_clean_min_charges.cif │ │ ├── WIDZOA_clean_min_charges.cif │ │ ├── WIFBAQ_clean_min_charges.cif │ │ ├── WIJDAV_clean_min_charges.cif │ │ ├── WIJDID_clean_min_charges.cif │ │ ├── WIYFAM_clean_min_charges.cif │ │ ├── XADGAM_clean_min_charges.cif │ │ ├── XAWVUN_clean_min_charges.cif │ │ ├── XAWZOM_clean_min_charges.cif │ │ ├── XEDPIH_clean_min_charges.cif │ │ ├── XEHFUL_clean_min_charges.cif │ │ ├── XEHTUB_clean_min_charges.cif │ │ ├── XEJTIR_clean_min_charges.cif │ │ ├── XENKIM_clean_min_charges.cif │ │ ├── XEQRAO_clean_min_charges.cif │ │ ├── XEXMEU_clean_min_charges.cif │ │ ├── XIBZUF_clean_min_charges.cif │ │ ├── XIDBUJ_clean_min_charges.cif │ │ ├── XIMPOA_clean_min_charges.cif │ │ ├── XINHOT_clean_min_charges.cif │ │ ├── XINWUO_clean_min_charges.cif │ │ ├── XOHLEM_clean_min_charges.cif │ │ ├── XOJWEZ_clean_min_charges.cif │ │ ├── XOKHAH_clean_min_charges.cif │ │ ├── XOVVIO_clean_min_charges.cif │ │ ├── XUGSEY_clean_min_charges.cif │ │ ├── XUNGOD_clean_min_charges.cif │ │ ├── XUNHAQ_clean_min_charges.cif │ │ ├── XUYDIF_clean_min_charges.cif │ │ ├── XUYXAR_clean_min_charges.cif │ │ ├── YARKEJ_clean_min_charges.cif │ │ ├── YARYEV_clean_min_charges.cif │ │ ├── YARYOF_clean_min_charges.cif │ │ ├── YASPEP_clean_min_charges.cif │ │ ├── YAZYEF_clean_min_charges.cif │ │ ├── YEGCUJ_clean_min_charges.cif │ │ ├── YEGKOM_clean_min_charges.cif │ │ ├── YEKXET_clean_min_charges.cif │ │ ├── YEZFIU_clean_min_charges.cif │ │ ├── YUBFOR_clean_min_charges.cif │ │ ├── YUJNOH_clean_min_charges.cif │ │ ├── YUKBIP01_clean_min_charges.cif │ │ ├── ZARZAV_clean_min_charges.cif │ │ ├── ZASJAG_clean_min_charges.cif │ │ ├── ZEDRAD_clean_min_charges.cif │ │ ├── ZEDROR_clean_min_charges.cif │ │ ├── ZERQOE_clean_min_charges.cif │ │ ├── ZIBGIC_clean_min_charges.cif │ │ ├── ZIDDIB_clean_min_charges.cif │ │ ├── ZIKJIO_clean_min_charges.cif │ │ ├── ZISYAD_clean_min_charges.cif │ │ └── porE370.py │ ├── porE8 │ │ ├── README.md │ │ ├── dut8closed_exp_vesta.cif │ │ ├── dut8open_exp_vesta.cif │ │ ├── hkust1_vesta.cif │ │ ├── irmof10_vesta.cif │ │ ├── mof210_vesta.cif │ │ ├── mof5_vesta.cif │ │ ├── porE8.py │ │ ├── uio66_vesta.cif │ │ └── uio67_vesta.cif │ ├── test.cif │ ├── uio66_vesta.cif │ ├── uio66_vesta_conv.cif │ ├── uio67_vesta_conv.cif │ └── uio68.cif │ └── xyz │ ├── README │ ├── benzene.xyz │ ├── benzene_Conly.xyz │ ├── benzene_exp.xyz │ ├── c60_MOF.xyz │ ├── dut49_co.xyz │ ├── dut49_co_conv.xyz │ ├── dut49_cu.xyz │ ├── dut49_cu_conv.xyz │ ├── dut49_cu_test_prim.xyz │ ├── dut49_zn.xyz │ ├── dut49_zn_conv.xyz │ ├── dut_8_closed.xyz │ ├── dut_8_closed_vcrelax.xyz │ ├── dut_8_open.xyz │ ├── dut_8_open_vcrelax.xyz │ ├── h_atom.xyz │ ├── hkust1.xyz │ ├── hkust1_with_O.xyz │ ├── irmof10.xyz │ ├── irmof10_old.xyz │ ├── mof200.xyz │ ├── mof210.xyz │ ├── mof5.xyz │ ├── test.xyz │ ├── testt.xyz │ ├── uio66.xyz │ ├── uio67.xyz │ ├── uio67_sebbi_27.xyz │ ├── uio67_sebbi_27_prim.xyz │ ├── uio67_sebbi_5.xyz │ ├── uio67_sebbi_5_prim.xyz │ └── uio68.xyz ├── images ├── porE_logo_v1.png └── porE_logo_v1.svg ├── porE ├── __init__.py ├── gui │ ├── README.md │ ├── __init__.py │ └── pypore.py ├── hea │ ├── HEA.py │ └── __init__.py ├── io │ ├── README.md │ ├── __init__.py │ └── ase2pore.py ├── lib │ ├── README.md │ ├── __init__.py │ └── porE.f90 ├── results │ ├── README.md │ ├── porE_porewindows.dat │ ├── results_GPA │ │ ├── UiO-68 │ │ │ ├── output_Rprobe0.00 │ │ │ ├── output_Rprobe1.20 │ │ │ ├── output_Rprobe1.40 │ │ │ ├── output_Rprobe2.16 │ │ │ ├── output_Rprobe2.29 │ │ │ ├── output_Rprobe3.01 │ │ │ └── output_Rprobe5.48 │ │ └── timing_test_UiO-67 │ │ │ ├── evaluate.py │ │ │ ├── generate_input_and_run.py │ │ │ ├── time_over_grid.dat │ │ │ ├── uio67_1.0 │ │ │ ├── uio67_10.0 │ │ │ ├── uio67_11.0 │ │ │ ├── uio67_12.0 │ │ │ ├── uio67_13.0 │ │ │ ├── uio67_14.0 │ │ │ ├── uio67_15.0 │ │ │ ├── uio67_16.0 │ │ │ ├── uio67_2.0 │ │ │ ├── uio67_3.0 │ │ │ ├── uio67_4.0 │ │ │ ├── uio67_5.0 │ │ │ ├── uio67_6.0 │ │ │ ├── uio67_7.0 │ │ │ ├── uio67_8.0 │ │ │ └── uio67_9.0 │ ├── results_OSA │ │ ├── output_C60_MOF │ │ ├── output_DUT8Ni_closed_exp │ │ ├── output_DUT8Ni_closed_vc │ │ ├── output_DUT8Ni_open_exp │ │ ├── output_DUT8Ni_open_vc │ │ ├── output_HKUST1_O_Cu_Cu_O │ │ ├── output_HKUST1_open_Cu_sites │ │ ├── output_Hatom_exact │ │ ├── output_IRMOF10 │ │ ├── output_MOF210 │ │ ├── output_MOF5 │ │ ├── output_UiO66 │ │ ├── output_UiO67 │ │ └── output_UiO68 │ ├── results_PSD │ │ ├── new_values_jan2020_adaptive_stepsize │ │ │ ├── output_DUT49_Co_conv │ │ │ ├── output_DUT49_Cu_conv │ │ │ ├── output_DUT49_Zn_conv │ │ │ ├── output_DUT8Ni_closed_exp │ │ │ ├── output_DUT8Ni_closed_vc │ │ │ ├── output_DUT8Ni_open_exp │ │ │ ├── output_DUT8Ni_open_vc │ │ │ ├── output_HKUST1_OCuCuO │ │ │ ├── output_HKUST1_open_Cu_sites │ │ │ ├── output_IRMOF10 │ │ │ ├── output_MOF210 │ │ │ ├── output_MOF210_2 │ │ │ ├── output_MOF5 │ │ │ ├── output_UiO66 │ │ │ ├── output_UiO67 │ │ │ ├── output_UiO68 │ │ │ ├── plot_PSD.py │ │ │ ├── psd_all.pdf │ │ │ └── psd_all.png │ │ ├── old_values │ │ │ ├── output_DUT8Ni_closed_exp │ │ │ ├── output_DUT8Ni_closed_vc │ │ │ ├── output_DUT8Ni_open_exp │ │ │ ├── output_DUT8Ni_open_vc │ │ │ ├── output_HKUST1_O_Cu_Cu_O │ │ │ ├── output_HKUST1_open_Cu_sites │ │ │ ├── output_IRMOF10 │ │ │ ├── output_MOF5 │ │ │ ├── output_UiO66 │ │ │ ├── output_UiO67 │ │ │ └── output_UiO68 │ │ └── test_psd_adaptive_stepsize │ │ │ ├── convergence_MCsteps │ │ │ ├── input_PSD │ │ │ ├── make_stuff.py │ │ │ └── results │ │ │ │ ├── bla.dat │ │ │ │ ├── dc_1000.out │ │ │ │ ├── dc_10000.out │ │ │ │ ├── dc_1250.out │ │ │ │ ├── dc_1500.out │ │ │ │ ├── dc_1750.out │ │ │ │ ├── dc_2000.out │ │ │ │ ├── dc_20000.out │ │ │ │ ├── dc_2250.out │ │ │ │ ├── dc_250.out │ │ │ │ ├── dc_2500.out │ │ │ │ ├── dc_2750.out │ │ │ │ ├── dc_3000.out │ │ │ │ ├── dc_3500.out │ │ │ │ ├── dc_4000.out │ │ │ │ ├── dc_4500.out │ │ │ │ ├── dc_500.out │ │ │ │ ├── dc_5000.out │ │ │ │ ├── dc_5500.out │ │ │ │ ├── dc_6000.out │ │ │ │ ├── dc_7000.out │ │ │ │ ├── dc_750.out │ │ │ │ ├── dc_8000.out │ │ │ │ ├── dc_9000.out │ │ │ │ ├── do_1000.out │ │ │ │ ├── do_10000.out │ │ │ │ ├── do_1250.out │ │ │ │ ├── do_1500.out │ │ │ │ ├── do_1750.out │ │ │ │ ├── do_2000.out │ │ │ │ ├── do_20000.out │ │ │ │ ├── do_2250.out │ │ │ │ ├── do_250.out │ │ │ │ ├── do_2500.out │ │ │ │ ├── do_2750.out │ │ │ │ ├── do_3000.out │ │ │ │ ├── do_3500.out │ │ │ │ ├── do_4000.out │ │ │ │ ├── do_4500.out │ │ │ │ ├── do_500.out │ │ │ │ ├── do_5000.out │ │ │ │ ├── do_5500.out │ │ │ │ ├── do_6000.out │ │ │ │ ├── do_7000.out │ │ │ │ ├── do_750.out │ │ │ │ ├── do_8000.out │ │ │ │ ├── do_9000.out │ │ │ │ ├── eval.py │ │ │ │ ├── h1_1000.out │ │ │ │ ├── h1_10000.out │ │ │ │ ├── h1_1250.out │ │ │ │ ├── h1_1500.out │ │ │ │ ├── h1_1750.out │ │ │ │ ├── h1_2000.out │ │ │ │ ├── h1_20000.out │ │ │ │ ├── h1_2250.out │ │ │ │ ├── h1_250.out │ │ │ │ ├── h1_2500.out │ │ │ │ ├── h1_2750.out │ │ │ │ ├── h1_3000.out │ │ │ │ ├── h1_3500.out │ │ │ │ ├── h1_4000.out │ │ │ │ ├── h1_4500.out │ │ │ │ ├── h1_500.out │ │ │ │ ├── h1_5000.out │ │ │ │ ├── h1_5500.out │ │ │ │ ├── h1_6000.out │ │ │ │ ├── h1_7000.out │ │ │ │ ├── h1_750.out │ │ │ │ ├── h1_8000.out │ │ │ │ ├── h1_9000.out │ │ │ │ ├── ho_1000.out │ │ │ │ ├── ho_10000.out │ │ │ │ ├── ho_1250.out │ │ │ │ ├── ho_1500.out │ │ │ │ ├── ho_1750.out │ │ │ │ ├── ho_2000.out │ │ │ │ ├── ho_20000.out │ │ │ │ ├── ho_2250.out │ │ │ │ ├── ho_250.out │ │ │ │ ├── ho_2500.out │ │ │ │ ├── ho_2750.out │ │ │ │ ├── ho_3000.out │ │ │ │ ├── ho_3500.out │ │ │ │ ├── ho_4000.out │ │ │ │ ├── ho_4500.out │ │ │ │ ├── ho_500.out │ │ │ │ ├── ho_5000.out │ │ │ │ ├── ho_5500.out │ │ │ │ ├── ho_6000.out │ │ │ │ ├── ho_7000.out │ │ │ │ ├── ho_750.out │ │ │ │ ├── ho_8000.out │ │ │ │ ├── ho_9000.out │ │ │ │ ├── ir_1000.out │ │ │ │ ├── ir_10000.out │ │ │ │ ├── ir_1250.out │ │ │ │ ├── ir_1500.out │ │ │ │ ├── ir_1750.out │ │ │ │ ├── ir_2000.out │ │ │ │ ├── ir_20000.out │ │ │ │ ├── ir_2250.out │ │ │ │ ├── ir_250.out │ │ │ │ ├── ir_2500.out │ │ │ │ ├── ir_2750.out │ │ │ │ ├── ir_3000.out │ │ │ │ ├── ir_3500.out │ │ │ │ ├── ir_4000.out │ │ │ │ ├── ir_4500.out │ │ │ │ ├── ir_500.out │ │ │ │ ├── ir_5000.out │ │ │ │ ├── ir_5500.out │ │ │ │ ├── ir_6000.out │ │ │ │ ├── ir_7000.out │ │ │ │ ├── ir_750.out │ │ │ │ ├── ir_8000.out │ │ │ │ ├── ir_9000.out │ │ │ │ ├── m5_1000.out │ │ │ │ ├── m5_10000.out │ │ │ │ ├── m5_1250.out │ │ │ │ ├── m5_1500.out │ │ │ │ ├── m5_1750.out │ │ │ │ ├── m5_2000.out │ │ │ │ ├── m5_20000.out │ │ │ │ ├── m5_2250.out │ │ │ │ ├── m5_250.out │ │ │ │ ├── m5_2500.out │ │ │ │ ├── m5_2750.out │ │ │ │ ├── m5_3000.out │ │ │ │ ├── m5_3500.out │ │ │ │ ├── m5_4000.out │ │ │ │ ├── m5_4500.out │ │ │ │ ├── m5_500.out │ │ │ │ ├── m5_5000.out │ │ │ │ ├── m5_5500.out │ │ │ │ ├── m5_6000.out │ │ │ │ ├── m5_7000.out │ │ │ │ ├── m5_750.out │ │ │ │ ├── m5_8000.out │ │ │ │ ├── m5_9000.out │ │ │ │ ├── u6_1000.out │ │ │ │ ├── u6_10000.out │ │ │ │ ├── u6_1250.out │ │ │ │ ├── u6_1500.out │ │ │ │ ├── u6_1750.out │ │ │ │ ├── u6_2000.out │ │ │ │ ├── u6_20000.out │ │ │ │ ├── u6_2250.out │ │ │ │ ├── u6_250.out │ │ │ │ ├── u6_2500.out │ │ │ │ ├── u6_2750.out │ │ │ │ ├── u6_3000.out │ │ │ │ ├── u6_3500.out │ │ │ │ ├── u6_4000.out │ │ │ │ ├── u6_4500.out │ │ │ │ ├── u6_500.out │ │ │ │ ├── u6_5000.out │ │ │ │ ├── u6_5500.out │ │ │ │ ├── u6_6000.out │ │ │ │ ├── u6_7000.out │ │ │ │ ├── u6_750.out │ │ │ │ ├── u6_8000.out │ │ │ │ ├── u6_9000.out │ │ │ │ ├── u7_1000.out │ │ │ │ ├── u7_10000.out │ │ │ │ ├── u7_1250.out │ │ │ │ ├── u7_1500.out │ │ │ │ ├── u7_1750.out │ │ │ │ ├── u7_2000.out │ │ │ │ ├── u7_20000.out │ │ │ │ ├── u7_2250.out │ │ │ │ ├── u7_250.out │ │ │ │ ├── u7_2500.out │ │ │ │ ├── u7_2750.out │ │ │ │ ├── u7_3000.out │ │ │ │ ├── u7_3500.out │ │ │ │ ├── u7_4000.out │ │ │ │ ├── u7_4500.out │ │ │ │ ├── u7_500.out │ │ │ │ ├── u7_5000.out │ │ │ │ ├── u7_5500.out │ │ │ │ ├── u7_6000.out │ │ │ │ ├── u7_7000.out │ │ │ │ ├── u7_750.out │ │ │ │ ├── u7_8000.out │ │ │ │ ├── u7_9000.out │ │ │ │ ├── u8_1000.out │ │ │ │ ├── u8_10000.out │ │ │ │ ├── u8_1250.out │ │ │ │ ├── u8_1500.out │ │ │ │ ├── u8_1750.out │ │ │ │ ├── u8_2000.out │ │ │ │ ├── u8_20000.out │ │ │ │ ├── u8_2250.out │ │ │ │ ├── u8_250.out │ │ │ │ ├── u8_2500.out │ │ │ │ ├── u8_2750.out │ │ │ │ ├── u8_3000.out │ │ │ │ ├── u8_3500.out │ │ │ │ ├── u8_4000.out │ │ │ │ ├── u8_4500.out │ │ │ │ ├── u8_500.out │ │ │ │ ├── u8_5000.out │ │ │ │ ├── u8_5500.out │ │ │ │ ├── u8_6000.out │ │ │ │ ├── u8_7000.out │ │ │ │ ├── u8_750.out │ │ │ │ ├── u8_8000.out │ │ │ │ ├── u8_9000.out │ │ │ │ ├── vc_1000.out │ │ │ │ ├── vc_10000.out │ │ │ │ ├── vc_1250.out │ │ │ │ ├── vc_1500.out │ │ │ │ ├── vc_1750.out │ │ │ │ ├── vc_2000.out │ │ │ │ ├── vc_20000.out │ │ │ │ ├── vc_2250.out │ │ │ │ ├── vc_250.out │ │ │ │ ├── vc_2500.out │ │ │ │ ├── vc_2750.out │ │ │ │ ├── vc_3000.out │ │ │ │ ├── vc_3500.out │ │ │ │ ├── vc_4000.out │ │ │ │ ├── vc_4500.out │ │ │ │ ├── vc_500.out │ │ │ │ ├── vc_5000.out │ │ │ │ ├── vc_5500.out │ │ │ │ ├── vc_6000.out │ │ │ │ ├── vc_7000.out │ │ │ │ ├── vc_750.out │ │ │ │ ├── vc_8000.out │ │ │ │ ├── vc_9000.out │ │ │ │ ├── vo_1000.out │ │ │ │ ├── vo_10000.out │ │ │ │ ├── vo_1250.out │ │ │ │ ├── vo_1500.out │ │ │ │ ├── vo_1750.out │ │ │ │ ├── vo_2000.out │ │ │ │ ├── vo_20000.out │ │ │ │ ├── vo_2250.out │ │ │ │ ├── vo_250.out │ │ │ │ ├── vo_2500.out │ │ │ │ ├── vo_2750.out │ │ │ │ ├── vo_3000.out │ │ │ │ ├── vo_3500.out │ │ │ │ ├── vo_4000.out │ │ │ │ ├── vo_4500.out │ │ │ │ ├── vo_500.out │ │ │ │ ├── vo_5000.out │ │ │ │ ├── vo_5500.out │ │ │ │ ├── vo_6000.out │ │ │ │ ├── vo_7000.out │ │ │ │ ├── vo_750.out │ │ │ │ ├── vo_8000.out │ │ │ │ └── vo_9000.out │ │ │ ├── mof200 │ │ │ ├── input_PSD │ │ │ └── output_PSD │ │ │ ├── mof210 │ │ │ ├── input_PSD │ │ │ └── test_200_50000 │ │ │ └── structures_xyz │ │ │ ├── README │ │ │ ├── benzene.xyz │ │ │ ├── benzene_Conly.xyz │ │ │ ├── benzene_exp.xyz │ │ │ ├── c60_MOF.xyz │ │ │ ├── dut49_co.cif │ │ │ ├── dut49_co.xyz │ │ │ ├── dut49_co_conv.xyz │ │ │ ├── dut49_cu.cif │ │ │ ├── dut49_cu.xyz │ │ │ ├── dut49_cu_conv.xyz │ │ │ ├── dut49_cu_test_prim.xyz │ │ │ ├── dut49_zn.cif │ │ │ ├── dut49_zn.xyz │ │ │ ├── dut49_zn_conv.xyz │ │ │ ├── dut_8_closed.xyz │ │ │ ├── dut_8_closed_vcrelax.xyz │ │ │ ├── dut_8_open.xyz │ │ │ ├── dut_8_open_vcrelax.xyz │ │ │ ├── h_atom.xyz │ │ │ ├── hkust1.xyz │ │ │ ├── hkust1_with_O.xyz │ │ │ ├── irmof10.xyz │ │ │ ├── irmof10_old.xyz │ │ │ ├── mof210.xyz │ │ │ ├── mof5.xyz │ │ │ ├── test.cif │ │ │ ├── test.xyz │ │ │ ├── testt.xyz │ │ │ ├── uio66.xyz │ │ │ ├── uio67.xyz │ │ │ ├── uio67_sebbi_27.xyz │ │ │ ├── uio67_sebbi_27_prim.xyz │ │ │ ├── uio67_sebbi_5.xyz │ │ │ ├── uio67_sebbi_5_prim.xyz │ │ │ └── uio68.xyz │ ├── results_grid_proberadius_dependence │ │ ├── README │ │ ├── grid_dependence │ │ │ ├── dut8Ni_closed_exp_probeRadius_1.20.dat │ │ │ ├── dut8Ni_closed_vc_probeRadius_1.20.dat │ │ │ ├── dut8Ni_open_exp_probeRadius_1.20.dat │ │ │ ├── dut8Ni_open_exp_probeRadius_2.16.dat │ │ │ ├── dut8Ni_open_vc_probeRadius_1.20.dat │ │ │ ├── dut8Ni_open_vc_probeRadius_2.16.dat │ │ │ ├── hkust1_probeRadius_1.20.dat │ │ │ ├── irmof10_probeRadius_1.20.dat │ │ │ ├── mof5_probeRadius_1.20.dat │ │ │ ├── uio66_probeRadius_1.20.dat │ │ │ ├── uio66_probeRadius_2.16.dat │ │ │ ├── uio67_probeRadius_1.20.dat │ │ │ └── uio67_probeRadius_2.16.dat │ │ └── probeRadius_dependence │ │ │ ├── dut8Ni_closed_exp_grid_20pointsPerA.dat │ │ │ ├── dut8Ni_closed_vc_grid_20pointsPerA.dat │ │ │ ├── dut8Ni_open_exp_grid_10pointsPerA.dat │ │ │ ├── dut8Ni_open_vc_grid_10pointsPerA.dat │ │ │ ├── hkust1_grid_10pointsPerA.dat │ │ │ ├── irmof10_grid_10pointsPerA.dat │ │ │ ├── mof5_grid_10pointsPerA.dat │ │ │ ├── uio66_grid_12.5pointsPerA.dat │ │ │ └── uio67_grid_10pointsPerA.dat │ └── test_timing │ │ └── test_uio66_uio67_many_grids │ │ ├── README │ │ └── results │ │ ├── bla.dat │ │ ├── eval.py │ │ ├── u6_1.out │ │ ├── u6_10.out │ │ ├── u6_11.out │ │ ├── u6_12.out │ │ ├── u6_13.out │ │ ├── u6_14.out │ │ ├── u6_15.out │ │ ├── u6_16.out │ │ ├── u6_17.out │ │ ├── u6_18.out │ │ ├── u6_19.out │ │ ├── u6_2.out │ │ ├── u6_20.out │ │ ├── u6_21.out │ │ ├── u6_22.out │ │ ├── u6_23.out │ │ ├── u6_24.out │ │ ├── u6_25.out │ │ ├── u6_26.out │ │ ├── u6_3.out │ │ ├── u6_4.out │ │ ├── u6_5.out │ │ ├── u6_6.out │ │ ├── u6_7.out │ │ ├── u6_8.out │ │ ├── u6_9.out │ │ ├── u7_1.out │ │ ├── u7_10.out │ │ ├── u7_11.out │ │ ├── u7_12.out │ │ ├── u7_13.out │ │ ├── u7_14.out │ │ ├── u7_15.out │ │ ├── u7_16.out │ │ ├── u7_17.out │ │ ├── u7_18.out │ │ ├── u7_19.out │ │ ├── u7_2.out │ │ ├── u7_20.out │ │ ├── u7_21.out │ │ ├── u7_22.out │ │ ├── u7_23.out │ │ ├── u7_24.out │ │ ├── u7_25.out │ │ ├── u7_26.out │ │ ├── u7_3.out │ │ ├── u7_4.out │ │ ├── u7_5.out │ │ ├── u7_6.out │ │ ├── u7_7.out │ │ ├── u7_8.out │ │ └── u7_9.out └── symmetry_analysis │ ├── README.md │ ├── analyze_symmetry.py │ ├── uio68.cif │ ├── uio68_conv.cif │ └── uio68_prim.cif └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/.gitignore -------------------------------------------------------------------------------- /AUTHORS.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/AUTHORS.md -------------------------------------------------------------------------------- /LICENSE.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/LICENSE.md -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/README.md -------------------------------------------------------------------------------- /examples/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/README.md -------------------------------------------------------------------------------- /examples/clean.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/clean.sh -------------------------------------------------------------------------------- /examples/nu1000.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/nu1000.cif -------------------------------------------------------------------------------- /examples/run_GUI.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/run_GUI.py -------------------------------------------------------------------------------- /examples/run_porE.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/run_porE.py -------------------------------------------------------------------------------- /examples/structures/cif/ACOLIP.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/ACOLIP.cif -------------------------------------------------------------------------------- /examples/structures/cif/BUDDIO.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/BUDDIO.cif -------------------------------------------------------------------------------- /examples/structures/cif/NU1000.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/NU1000.cif -------------------------------------------------------------------------------- /examples/structures/cif/dut49_co.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/dut49_co.cif -------------------------------------------------------------------------------- /examples/structures/cif/dut49_cu.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/dut49_cu.cif -------------------------------------------------------------------------------- /examples/structures/cif/dut49_zn.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/dut49_zn.cif -------------------------------------------------------------------------------- /examples/structures/cif/dut8open_exp_vesta_conv.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/dut8open_exp_vesta_conv.cif -------------------------------------------------------------------------------- /examples/structures/cif/dut8open_vcrelaxed_vesta_conv.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/dut8open_vcrelaxed_vesta_conv.cif -------------------------------------------------------------------------------- /examples/structures/cif/hkust1_vesta_conv.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/hkust1_vesta_conv.cif -------------------------------------------------------------------------------- /examples/structures/cif/irmof10_vesta_conv.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/irmof10_vesta_conv.cif -------------------------------------------------------------------------------- /examples/structures/cif/mof200.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/mof200.cif -------------------------------------------------------------------------------- /examples/structures/cif/mof210_vesta.vesta: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/mof210_vesta.vesta -------------------------------------------------------------------------------- /examples/structures/cif/mof210_vesta_syminqeuivalent.vesta: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/mof210_vesta_syminqeuivalent.vesta -------------------------------------------------------------------------------- /examples/structures/cif/mof5_vesta_conv.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/mof5_vesta_conv.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ABUWOJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ABUWOJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ACOLIP_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ACOLIP_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/AFITIT_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/AFITIT_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/AGARUW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/AGARUW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/AHOKIR01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/AHOKIR01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/AMIKOX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/AMIKOX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/AMILUE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/AMILUE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/AMUCOB_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/AMUCOB_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ANUGIA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ANUGIA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/APEBED_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/APEBED_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/AROFET_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/AROFET_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ATOXEN_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ATOXEN_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/AVAQIX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/AVAQIX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/AVIMOI_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/AVIMOI_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BAEDTA01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BAEDTA01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BALMUW01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BALMUW01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BARZAW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BARZAW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BENXUP_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BENXUP_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BERGAI_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BERGAI_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BETGAK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BETGAK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BIBBUL_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BIBBUL_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BOJCIN_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BOJCIN_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BONWAD_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BONWAD_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BONWIL_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BONWIL_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BOWQAG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BOWQAG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BUDDIO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BUDDIO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/BUVXOG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/BUVXOG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CANRUG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CANRUG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CATART03_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CATART03_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CEGDUO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CEGDUO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CEGWER_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CEGWER_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CEHZAR01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CEHZAR01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CESYEF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CESYEF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CICYIX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CICYIX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CIGYAU_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CIGYAU_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/COGWEB_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/COGWEB_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/COYTEQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/COYTEQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CUHPUR_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CUHPUR_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CUMDIY_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CUMDIY_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CUNFOH01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CUNFOH01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CUNWEO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CUNWEO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CUTKOS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CUTKOS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/CUYHIO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/CUYHIO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DAGDIZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DAGDIZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DAJHUS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DAJHUS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DEGJIK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DEGJIK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DEJCEB_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DEJCEB_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DEYLUQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DEYLUQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DEYVUA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DEYVUA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DIDDOK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DIDDOK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DOGZIJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DOGZIJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DOQGUM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DOQGUM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DOTTUC_charged_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DOTTUC_charged_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DOTWAL_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DOTWAL_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/DUBWON_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/DUBWON_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/EBEMEF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/EBEMEF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/EBEMII_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/EBEMII_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ECAHAT_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ECAHAT_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ECIWUJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ECIWUJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/EDUSIF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/EDUSIF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/EGEJIK_clean5b_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/EGEJIK_clean5b_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/EKOPIE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/EKOPIE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/EKOPOK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/EKOPOK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/EMITUQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/EMITUQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/EQIWAD_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/EQIWAD_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ERUFUS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ERUFUS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ESEVIH_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ESEVIH_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/EXEWAG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/EXEWAG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/EZABEN_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/EZABEN_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/EZUCIM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/EZUCIM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FAGREM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FAGREM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FAKLOU_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FAKLOU_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FAPTIB_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FAPTIB_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FECWOB01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FECWOB01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FECZAQ_manual_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FECZAQ_manual_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FEFCUQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FEFCUQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FEFDAX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FEFDAX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FERHAN_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FERHAN_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FEWGUL_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FEWGUL_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FEZREJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FEZREJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FIJCUX01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FIJCUX01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FIPWOS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FIPWOS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FIRVEH_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FIRVEH_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FOHCIP_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FOHCIP_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FUNBAS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FUNBAS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FUNBEW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FUNBEW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FUNBIA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FUNBIA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FUNBOG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FUNBOG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FUNCAT_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FUNCAT_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/FUNCEX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/FUNCEX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GACQAE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GACQAE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GALCED_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GALCED_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GAXWEJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GAXWEJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GAYFUJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GAYFUJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GEDLIM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GEDLIM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GEHSAN_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GEHSAN_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GIDKOU_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GIDKOU_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GIMSIG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GIMSIG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GIMVAA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GIMVAA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GINLIA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GINLIA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GITWIQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GITWIQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GIZJOP_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GIZJOP_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GOMRAC_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GOMRAC_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GUFREF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GUFREF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GULPIN_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GULPIN_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GUWDUY_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GUWDUY_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GUXLIU_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GUXLIU_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GUYLOC_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GUYLOC_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/GUYLUI_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/GUYLUI_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HABRIN_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HABRIN_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HAKWUM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HAKWUM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HAMJOW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HAMJOW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HAZNON_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HAZNON_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HEBKEG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HEBKEG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HEGJUZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HEGJUZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HEKTUO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HEKTUO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HEZKIH_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HEZKIH_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HICVUM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HICVUM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HIFTOG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HIFTOG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HIFVOI_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HIFVOI_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HIHGOW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HIHGOW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HIMSAY_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HIMSAY_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HOWPOZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HOWPOZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HUHJAW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HUHJAW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/HUTTIA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/HUTTIA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/IBICAZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/IBICAZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/IBICED_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/IBICED_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ICANEH_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ICANEH_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ICEGED_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ICEGED_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/IJENER_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/IJENER_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ILOJEZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ILOJEZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/IQUNAJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/IQUNAJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ISIMAZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ISIMAZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ISOHEE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ISOHEE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/IXISAJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/IXISAJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/IXISOX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/IXISOX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/IXODUV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/IXODUV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/IXUREZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/IXUREZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/IYIGEC_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/IYIGEC_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/IYUJAO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/IYUJAO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/JIVFUQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/JIVFUQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KAVROQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KAVROQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KAXQIL_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KAXQIL_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KAYBIX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KAYBIX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KAYBUJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KAYBUJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KEFBEE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KEFBEE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KEWZOD_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KEWZOD_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KEXKAB_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KEXKAB_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KEXKEF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KEXKEF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KINHAS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KINHAS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KINKAV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KINKAV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KIXXOG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KIXXOG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KIYMAI_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KIYMAI_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KOMHAW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KOMHAW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/KUNWEW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/KUNWEW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LABJUV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LABJUV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LACJAC_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LACJAC_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LADHEF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LADHEF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LAGCED_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LAGCED_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LAGNOY_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LAGNOY_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LAGNUE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LAGNUE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LAGWEX_clean_h_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LAGWEX_clean_h_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LASYOU_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LASYOU_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LAVSUY_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LAVSUY_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LEDCAA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LEDCAA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LEGGEK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LEGGEK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LELMIA01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LELMIA01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LEMNOH_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LEMNOH_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LENRUS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LENRUS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LIFWOO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LIFWOO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LIHSEB_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LIHSEB_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LIKFOB_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LIKFOB_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LOFZUB_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LOFZUB_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LOQLEJ_manual_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LOQLEJ_manual_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LUFQUZ02_freeONLY_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LUFQUZ02_freeONLY_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/LUVTEC_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/LUVTEC_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MADVUJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MADVUJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MADWAQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MADWAQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MAKXAZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MAKXAZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MATTUX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MATTUX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MATVAF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MATVAF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MATVEJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MATVEJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MEJQEZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MEJQEZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MIBQAR18_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MIBQAR18_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MIDRAT_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MIDRAT_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MIHHOA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MIHHOA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MIKJAR_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MIKJAR_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MIMVEJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MIMVEJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MOCKEV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MOCKEV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MOGVAG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MOGVAG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MOYYEF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MOYYEF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/MOYYIJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/MOYYIJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/NADZEZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/NADZEZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/NALWOO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/NALWOO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/NARTUX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/NARTUX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/NASCIV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/NASCIV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/NEHZIK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/NEHZIK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/NEVJEF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/NEVJEF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/NISCOJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/NISCOJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/NOCKUM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/NOCKUM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/NUTQAV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/NUTQAV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/NUYWOU_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/NUYWOU_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ODIXEG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ODIXEG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ODODIW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ODODIW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/OFERUN02_clean_h_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/OFERUN02_clean_h_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/OFUYUL_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/OFUYUL_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/OHAKIS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/OHAKIS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/OJICUG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/OJICUG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/OSAXAI_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/OSAXAI_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/OTAVOV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/OTAVOV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/OVICUS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/OVICUS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PAKXIK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PAKXIK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PAMVEG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PAMVEG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PAPXUB_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PAPXUB_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PASKAX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PASKAX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PASTOU_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PASTOU_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PEGBUA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PEGBUA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PELNEA01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PELNEA01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PEMRIK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PEMRIK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PEPXIS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PEPXIS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PEVPUD_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PEVPUD_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PIFPIE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PIFPIE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PIHNUQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PIHNUQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PIJJOI_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PIJJOI_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/POKXIX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/POKXIX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PORVUO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PORVUO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PUQXUV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PUQXUV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PUSDOX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PUSDOX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/PUWCUF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/PUWCUF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QARTEK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QARTEK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QATHOK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QATHOK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QAVWAN_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QAVWAN_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QEFNAQ_neutral_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QEFNAQ_neutral_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QEKLID_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QEKLID_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QESYOD_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QESYOD_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QEVKOS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QEVKOS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QEYWUN_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QEYWUN_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QIFLUO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QIFLUO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QOCRUW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QOCRUW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QOJVAM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QOJVAM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QOKCID_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QOKCID_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QOMDUS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QOMDUS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QOMFAA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QOMFAA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QUGBUQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QUGBUQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QUGNOV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QUGNOV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QUJFUX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QUJFUX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QUPHUF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QUPHUF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QUQFIS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QUQFIS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QUQPOI_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QUQPOI_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QURSEC_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QURSEC_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/QUVDUH_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/QUVDUH_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RABHAZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RABHAZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RATDAS02_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RATDAS02_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RAXCOK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RAXCOK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RAXDAX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RAXDAX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RAZYIC_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RAZYIC_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RAZYOI_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RAZYOI_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/README.md -------------------------------------------------------------------------------- /examples/structures/cif/porE370/REDROI_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/REDROI_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/REGLOG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/REGLOG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/REYCOP_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/REYCOP_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RIFDUG01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RIFDUG01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RIPNIP_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RIPNIP_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RIVDEF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RIVDEF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RUCGOM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RUCGOM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RUFMUA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RUFMUA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RURPEA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RURPEA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/RUVMAX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/RUVMAX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/SAMLAV02_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/SAMLAV02_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/SEFBOV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/SEFBOV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/SEFSOM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/SEFSOM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/SEHTEF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/SEHTEF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/SERJUV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/SERJUV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/SETFUT_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/SETFUT_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/SEYDUW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/SEYDUW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/SUHHOT_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/SUHHOT_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/SUJQOE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/SUJQOE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/SUJREV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/SUJREV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/SUKYIH_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/SUKYIH_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TADCAE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TADCAE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TARWAK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TARWAK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TARWEO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TARWEO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TASXIW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TASXIW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TECTUS_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TECTUS_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TEDGOA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TEDGOA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TENLIJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TENLIJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TERFUT_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TERFUT_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TETZID_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TETZID_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TISKOW_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TISKOW_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TOHYUL_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TOHYUL_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/TOLGOR_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/TOLGOR_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/UBACOR_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/UBACOR_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/UBACUX_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/UBACUX_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/UBUMAH_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/UBUMAH_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/UKUBIM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/UKUBIM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ULOGIL_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ULOGIL_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/UMEXUF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/UMEXUF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/UTEWOG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/UTEWOG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/UVARIT_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/UVARIT_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/UXEQOE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/UXEQOE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VACFOV01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VACFOV01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VACFUB01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VACFUB01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VAGTUU_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VAGTUU_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VAPFOJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VAPFOJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VAPFUP_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VAPFUP_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VASKOR_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VASKOR_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VEHKAW_charged_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VEHKAW_charged_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VEJYUF01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VEJYUF01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VEMMAC_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VEMMAC_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VIRVEY_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VIRVEY_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VISTOG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VISTOG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VISTUM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VISTUM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VONBIK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VONBIK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VUQKOI_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VUQKOI_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/VUQKUO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/VUQKUO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/WABTOK_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/WABTOK_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/WALBOC01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/WALBOC01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/WEBREC_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/WEBREC_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/WECJAR_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/WECJAR_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/WEMNAF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/WEMNAF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/WENDIE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/WENDIE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/WIDZOA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/WIDZOA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/WIFBAQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/WIFBAQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/WIJDAV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/WIJDAV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/WIJDID_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/WIJDID_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/WIYFAM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/WIYFAM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XADGAM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XADGAM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XAWVUN_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XAWVUN_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XAWZOM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XAWZOM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XEDPIH_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XEDPIH_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XEHFUL_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XEHFUL_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XEHTUB_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XEHTUB_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XEJTIR_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XEJTIR_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XENKIM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XENKIM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XEQRAO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XEQRAO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XEXMEU_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XEXMEU_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XIBZUF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XIBZUF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XIDBUJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XIDBUJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XIMPOA_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XIMPOA_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XINHOT_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XINHOT_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XINWUO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XINWUO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XOHLEM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XOHLEM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XOJWEZ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XOJWEZ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XOKHAH_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XOKHAH_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XOVVIO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XOVVIO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XUGSEY_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XUGSEY_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XUNGOD_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XUNGOD_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XUNHAQ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XUNHAQ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XUYDIF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XUYDIF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/XUYXAR_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/XUYXAR_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YARKEJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YARKEJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YARYEV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YARYEV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YARYOF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YARYOF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YASPEP_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YASPEP_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YAZYEF_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YAZYEF_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YEGCUJ_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YEGCUJ_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YEGKOM_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YEGKOM_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YEKXET_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YEKXET_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YEZFIU_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YEZFIU_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YUBFOR_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YUBFOR_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YUJNOH_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YUJNOH_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/YUKBIP01_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/YUKBIP01_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ZARZAV_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ZARZAV_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ZASJAG_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ZASJAG_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ZEDRAD_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ZEDRAD_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ZEDROR_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ZEDROR_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ZERQOE_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ZERQOE_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ZIBGIC_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ZIBGIC_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ZIDDIB_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ZIDDIB_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ZIKJIO_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ZIKJIO_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/ZISYAD_clean_min_charges.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/ZISYAD_clean_min_charges.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE370/porE370.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE370/porE370.py -------------------------------------------------------------------------------- /examples/structures/cif/porE8/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE8/README.md -------------------------------------------------------------------------------- /examples/structures/cif/porE8/dut8closed_exp_vesta.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE8/dut8closed_exp_vesta.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE8/dut8open_exp_vesta.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE8/dut8open_exp_vesta.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE8/hkust1_vesta.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE8/hkust1_vesta.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE8/irmof10_vesta.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE8/irmof10_vesta.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE8/mof210_vesta.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE8/mof210_vesta.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE8/mof5_vesta.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE8/mof5_vesta.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE8/porE8.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE8/porE8.py -------------------------------------------------------------------------------- /examples/structures/cif/porE8/uio66_vesta.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE8/uio66_vesta.cif -------------------------------------------------------------------------------- /examples/structures/cif/porE8/uio67_vesta.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/porE8/uio67_vesta.cif -------------------------------------------------------------------------------- /examples/structures/cif/test.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/test.cif -------------------------------------------------------------------------------- /examples/structures/cif/uio66_vesta.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/uio66_vesta.cif -------------------------------------------------------------------------------- /examples/structures/cif/uio66_vesta_conv.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/uio66_vesta_conv.cif -------------------------------------------------------------------------------- /examples/structures/cif/uio67_vesta_conv.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/uio67_vesta_conv.cif -------------------------------------------------------------------------------- /examples/structures/cif/uio68.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/cif/uio68.cif -------------------------------------------------------------------------------- /examples/structures/xyz/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/README -------------------------------------------------------------------------------- /examples/structures/xyz/benzene.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/benzene.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/benzene_Conly.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/benzene_Conly.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/benzene_exp.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/benzene_exp.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/c60_MOF.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/c60_MOF.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/dut49_co.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/dut49_co.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/dut49_co_conv.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/dut49_co_conv.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/dut49_cu.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/dut49_cu.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/dut49_cu_conv.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/dut49_cu_conv.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/dut49_cu_test_prim.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/dut49_cu_test_prim.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/dut49_zn.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/dut49_zn.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/dut49_zn_conv.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/dut49_zn_conv.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/dut_8_closed.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/dut_8_closed.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/dut_8_closed_vcrelax.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/dut_8_closed_vcrelax.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/dut_8_open.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/dut_8_open.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/dut_8_open_vcrelax.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/dut_8_open_vcrelax.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/h_atom.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/h_atom.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/hkust1.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/hkust1.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/hkust1_with_O.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/hkust1_with_O.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/irmof10.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/irmof10.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/irmof10_old.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/irmof10_old.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/mof200.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/mof200.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/mof210.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/mof210.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/mof5.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/mof5.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/test.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/test.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/testt.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/testt.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/uio66.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/uio66.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/uio67.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/uio67.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/uio67_sebbi_27.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/uio67_sebbi_27.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/uio67_sebbi_27_prim.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/uio67_sebbi_27_prim.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/uio67_sebbi_5.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/uio67_sebbi_5.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/uio67_sebbi_5_prim.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/uio67_sebbi_5_prim.xyz -------------------------------------------------------------------------------- /examples/structures/xyz/uio68.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/examples/structures/xyz/uio68.xyz -------------------------------------------------------------------------------- /images/porE_logo_v1.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/images/porE_logo_v1.png -------------------------------------------------------------------------------- /images/porE_logo_v1.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/images/porE_logo_v1.svg -------------------------------------------------------------------------------- /porE/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /porE/gui/README.md: -------------------------------------------------------------------------------- 1 | GUI for porE 2 | -------------------------------------------------------------------------------- /porE/gui/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /porE/gui/pypore.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/gui/pypore.py -------------------------------------------------------------------------------- /porE/hea/HEA.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/hea/HEA.py -------------------------------------------------------------------------------- /porE/hea/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /porE/io/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/io/README.md -------------------------------------------------------------------------------- /porE/io/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /porE/io/ase2pore.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/io/ase2pore.py -------------------------------------------------------------------------------- /porE/lib/README.md: -------------------------------------------------------------------------------- 1 | FORTRAN core routines of porE 2 | -------------------------------------------------------------------------------- /porE/lib/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /porE/lib/porE.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/lib/porE.f90 -------------------------------------------------------------------------------- /porE/results/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/README.md -------------------------------------------------------------------------------- /porE/results/porE_porewindows.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/porE_porewindows.dat -------------------------------------------------------------------------------- /porE/results/results_GPA/UiO-68/output_Rprobe0.00: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/UiO-68/output_Rprobe0.00 -------------------------------------------------------------------------------- /porE/results/results_GPA/UiO-68/output_Rprobe1.20: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/UiO-68/output_Rprobe1.20 -------------------------------------------------------------------------------- /porE/results/results_GPA/UiO-68/output_Rprobe1.40: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/UiO-68/output_Rprobe1.40 -------------------------------------------------------------------------------- /porE/results/results_GPA/UiO-68/output_Rprobe2.16: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/UiO-68/output_Rprobe2.16 -------------------------------------------------------------------------------- /porE/results/results_GPA/UiO-68/output_Rprobe2.29: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/UiO-68/output_Rprobe2.29 -------------------------------------------------------------------------------- /porE/results/results_GPA/UiO-68/output_Rprobe3.01: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/UiO-68/output_Rprobe3.01 -------------------------------------------------------------------------------- /porE/results/results_GPA/UiO-68/output_Rprobe5.48: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/UiO-68/output_Rprobe5.48 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/evaluate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/evaluate.py -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/generate_input_and_run.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/generate_input_and_run.py -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/time_over_grid.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/time_over_grid.dat -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_1.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_1.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_10.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_10.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_11.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_11.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_12.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_12.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_13.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_13.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_14.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_14.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_15.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_15.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_16.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_16.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_2.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_2.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_3.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_3.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_4.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_4.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_5.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_5.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_6.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_6.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_7.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_7.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_8.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_8.0 -------------------------------------------------------------------------------- /porE/results/results_GPA/timing_test_UiO-67/uio67_9.0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_GPA/timing_test_UiO-67/uio67_9.0 -------------------------------------------------------------------------------- /porE/results/results_OSA/output_C60_MOF: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_C60_MOF -------------------------------------------------------------------------------- /porE/results/results_OSA/output_DUT8Ni_closed_exp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_DUT8Ni_closed_exp -------------------------------------------------------------------------------- /porE/results/results_OSA/output_DUT8Ni_closed_vc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_DUT8Ni_closed_vc -------------------------------------------------------------------------------- /porE/results/results_OSA/output_DUT8Ni_open_exp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_DUT8Ni_open_exp -------------------------------------------------------------------------------- /porE/results/results_OSA/output_DUT8Ni_open_vc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_DUT8Ni_open_vc -------------------------------------------------------------------------------- /porE/results/results_OSA/output_HKUST1_O_Cu_Cu_O: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_HKUST1_O_Cu_Cu_O -------------------------------------------------------------------------------- /porE/results/results_OSA/output_HKUST1_open_Cu_sites: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_HKUST1_open_Cu_sites -------------------------------------------------------------------------------- /porE/results/results_OSA/output_Hatom_exact: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_Hatom_exact -------------------------------------------------------------------------------- /porE/results/results_OSA/output_IRMOF10: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_IRMOF10 -------------------------------------------------------------------------------- /porE/results/results_OSA/output_MOF210: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_MOF210 -------------------------------------------------------------------------------- /porE/results/results_OSA/output_MOF5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_MOF5 -------------------------------------------------------------------------------- /porE/results/results_OSA/output_UiO66: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_UiO66 -------------------------------------------------------------------------------- /porE/results/results_OSA/output_UiO67: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_UiO67 -------------------------------------------------------------------------------- /porE/results/results_OSA/output_UiO68: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_OSA/output_UiO68 -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT49_Co_conv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT49_Co_conv -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT49_Cu_conv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT49_Cu_conv -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT49_Zn_conv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT49_Zn_conv -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT8Ni_closed_exp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT8Ni_closed_exp -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT8Ni_closed_vc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT8Ni_closed_vc -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT8Ni_open_exp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT8Ni_open_exp -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT8Ni_open_vc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_DUT8Ni_open_vc -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_HKUST1_OCuCuO: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_HKUST1_OCuCuO -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_HKUST1_open_Cu_sites: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_HKUST1_open_Cu_sites -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_IRMOF10: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_IRMOF10 -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_MOF210: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_MOF210 -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_MOF210_2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_MOF210_2 -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_MOF5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_MOF5 -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_UiO66: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_UiO66 -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_UiO67: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_UiO67 -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_UiO68: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/output_UiO68 -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/plot_PSD.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/plot_PSD.py -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/psd_all.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/psd_all.pdf -------------------------------------------------------------------------------- /porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/psd_all.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/new_values_jan2020_adaptive_stepsize/psd_all.png -------------------------------------------------------------------------------- /porE/results/results_PSD/old_values/output_DUT8Ni_closed_exp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/old_values/output_DUT8Ni_closed_exp -------------------------------------------------------------------------------- /porE/results/results_PSD/old_values/output_DUT8Ni_closed_vc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/old_values/output_DUT8Ni_closed_vc -------------------------------------------------------------------------------- /porE/results/results_PSD/old_values/output_DUT8Ni_open_exp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/old_values/output_DUT8Ni_open_exp -------------------------------------------------------------------------------- /porE/results/results_PSD/old_values/output_DUT8Ni_open_vc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/old_values/output_DUT8Ni_open_vc -------------------------------------------------------------------------------- /porE/results/results_PSD/old_values/output_HKUST1_O_Cu_Cu_O: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/old_values/output_HKUST1_O_Cu_Cu_O -------------------------------------------------------------------------------- /porE/results/results_PSD/old_values/output_HKUST1_open_Cu_sites: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/old_values/output_HKUST1_open_Cu_sites -------------------------------------------------------------------------------- /porE/results/results_PSD/old_values/output_IRMOF10: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/old_values/output_IRMOF10 -------------------------------------------------------------------------------- /porE/results/results_PSD/old_values/output_MOF5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/old_values/output_MOF5 -------------------------------------------------------------------------------- /porE/results/results_PSD/old_values/output_UiO66: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/old_values/output_UiO66 -------------------------------------------------------------------------------- /porE/results/results_PSD/old_values/output_UiO67: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/old_values/output_UiO67 -------------------------------------------------------------------------------- /porE/results/results_PSD/old_values/output_UiO68: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/old_values/output_UiO68 -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/input_PSD: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/input_PSD -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/make_stuff.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/make_stuff.py -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/bla.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/bla.dat -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_1000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_1000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_1250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_1250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_1500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_1500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_1750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_1750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_2000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_2000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_2250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_2250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_2500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_2500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_2750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_2750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_3000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_3000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_3500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_3500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_4000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_4000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_4500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_4500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_5000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_5000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_5500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_5500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_6000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_6000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_7000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_7000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_8000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_8000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_9000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/dc_9000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_1000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_1000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_1250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_1250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_1500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_1500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_1750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_1750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_2000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_2000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_2250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_2250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_2500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_2500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_2750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_2750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_3000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_3000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_3500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_3500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_4000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_4000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_4500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_4500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_5000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_5000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_5500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_5500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_6000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_6000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_7000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_7000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_8000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_8000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_9000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/do_9000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/eval.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/eval.py -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_1000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_1000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_1250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_1250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_1500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_1500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_1750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_1750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_2000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_2000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_2250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_2250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_2500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_2500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_2750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_2750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_3000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_3000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_3500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_3500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_4000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_4000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_4500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_4500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_5000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_5000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_5500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_5500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_6000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_6000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_7000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_7000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_8000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_8000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_9000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/h1_9000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_1000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_1000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_1250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_1250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_1500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_1500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_1750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_1750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_2000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_2000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_2250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_2250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_2500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_2500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_2750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_2750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_3000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_3000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_3500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_3500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_4000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_4000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_4500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_4500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_5000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_5000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_5500.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_5500.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_6000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_6000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_7000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_7000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_750.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_750.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_8000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_8000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_9000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ho_9000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ir_1000.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ir_1000.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ir_1250.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/convergence_MCsteps/results/ir_1250.out -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/mof200/input_PSD: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/mof200/input_PSD -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/mof200/output_PSD: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/mof200/output_PSD -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/mof210/input_PSD: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/mof210/input_PSD -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/mof210/test_200_50000: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/mof210/test_200_50000 -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/README -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/benzene.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/benzene.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/benzene_Conly.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/benzene_Conly.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/benzene_exp.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/benzene_exp.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/c60_MOF.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/c60_MOF.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_co.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_co.cif -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_co.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_co.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_co_conv.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_co_conv.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_cu.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_cu.cif -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_cu.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_cu.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_cu_conv.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_cu_conv.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_cu_test_prim.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_cu_test_prim.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_zn.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_zn.cif -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_zn.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_zn.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_zn_conv.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut49_zn_conv.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut_8_closed.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut_8_closed.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut_8_open.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut_8_open.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut_8_open_vcrelax.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/dut_8_open_vcrelax.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/h_atom.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/h_atom.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/hkust1.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/hkust1.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/hkust1_with_O.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/hkust1_with_O.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/irmof10.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/irmof10.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/irmof10_old.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/irmof10_old.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/mof210.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/mof210.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/mof5.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/mof5.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/test.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/test.cif -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/test.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/test.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/testt.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/testt.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio66.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio66.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio67.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio67.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio67_sebbi_27.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio67_sebbi_27.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio67_sebbi_5.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio67_sebbi_5.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio67_sebbi_5_prim.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio67_sebbi_5_prim.xyz -------------------------------------------------------------------------------- /porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio68.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_PSD/test_psd_adaptive_stepsize/structures_xyz/uio68.xyz -------------------------------------------------------------------------------- /porE/results/results_grid_proberadius_dependence/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/results_grid_proberadius_dependence/README -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/README: -------------------------------------------------------------------------------- 1 | r_probe = 1.2 2 | -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/bla.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/bla.dat -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/eval.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/eval.py -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_1.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_1.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_10.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_10.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_11.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_11.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_12.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_12.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_13.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_13.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_14.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_14.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_15.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_15.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_16.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_16.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_17.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_17.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_18.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_18.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_19.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_19.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_2.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_2.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_20.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_20.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_21.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_21.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_22.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_22.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_23.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_23.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_24.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_24.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_25.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_25.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_26.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_26.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_3.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_3.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_4.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_4.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_5.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_5.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_6.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_6.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_7.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_7.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_8.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_8.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_9.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u6_9.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_1.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_1.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_10.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_10.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_11.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_11.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_12.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_12.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_13.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_13.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_14.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_14.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_15.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_15.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_16.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_16.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_17.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_17.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_18.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_18.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_19.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_19.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_2.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_2.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_20.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_20.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_21.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_21.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_22.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_22.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_23.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_23.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_24.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_24.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_25.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_25.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_26.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_26.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_3.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_3.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_4.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_4.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_5.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_5.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_6.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_6.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_7.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_7.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_8.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_8.out -------------------------------------------------------------------------------- /porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_9.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/results/test_timing/test_uio66_uio67_many_grids/results/u7_9.out -------------------------------------------------------------------------------- /porE/symmetry_analysis/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/symmetry_analysis/README.md -------------------------------------------------------------------------------- /porE/symmetry_analysis/analyze_symmetry.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/symmetry_analysis/analyze_symmetry.py -------------------------------------------------------------------------------- /porE/symmetry_analysis/uio68.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/symmetry_analysis/uio68.cif -------------------------------------------------------------------------------- /porE/symmetry_analysis/uio68_conv.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/symmetry_analysis/uio68_conv.cif -------------------------------------------------------------------------------- /porE/symmetry_analysis/uio68_prim.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/porE/symmetry_analysis/uio68_prim.cif -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kaitrepte/porE/HEAD/setup.py --------------------------------------------------------------------------------