├── .gitignore ├── Makefile ├── README.md ├── __init__.py ├── data ├── chargecenters.dat └── ionizationdata.dat ├── eqeq.py ├── examples ├── HKUST1 │ ├── HKUST1.cif │ ├── output │ │ ├── EQeq.log │ │ ├── HKUST1.cif_EQeq_ewald_1.20_-2.00.car │ │ ├── HKUST1.cif_EQeq_ewald_1.20_-2.00.cif │ │ ├── HKUST1.cif_EQeq_ewald_1.20_-2.00.json │ │ ├── HKUST1.cif_EQeq_ewald_1.20_-2.00.mol │ │ └── HKUST1.cif_EQeq_ewald_1.20_-2.00.pdb │ └── run.sh └── IRMOF1 │ ├── IRMOF1.cif │ ├── output │ ├── EQeq.log │ ├── IRMOF1.cif_EQeq_ewald_1.20_-2.00.car │ ├── IRMOF1.cif_EQeq_ewald_1.20_-2.00.cif │ ├── IRMOF1.cif_EQeq_ewald_1.20_-2.00.json │ ├── IRMOF1.cif_EQeq_ewald_1.20_-2.00.mol │ └── IRMOF1.cif_EQeq_ewald_1.20_-2.00.pdb │ └── run.sh ├── format_converter.py ├── json_formatter.py └── main.cpp /.gitignore: -------------------------------------------------------------------------------- 1 | *.pyc 2 | .DS_Store 3 | eqeq 4 | *.swp 5 | -------------------------------------------------------------------------------- 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