├── .github └── workflows │ └── ci.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yml ├── .style.yapf ├── .yamllint ├── LICENSE ├── README.md ├── aiida_lsmo ├── __init__.py ├── calcfunctions │ ├── __init__.py │ ├── ff_builder_module.py │ ├── ff_data.yaml │ ├── ff_data_schema.py │ ├── ff_flexible │ │ ├── EtOH_TraPPE.def │ │ └── MeOH_TraPPE.def │ ├── oxidation_state.py │ ├── selectivity.py │ ├── working_cap.py │ └── wrappers.py ├── parsers │ ├── __init__.py │ └── parser_functions.py ├── utils │ ├── __init__.py │ ├── cp2k_utils.py │ ├── isotherm_molecules_schema.py │ ├── multiply_unitcell.py │ └── other_utilities.py └── workchains │ ├── __init__.py │ ├── binding_site.py │ ├── cp2k_binding_energy.py │ ├── cp2k_multistage.py │ ├── cp2k_multistage_ddec.py │ ├── cp2k_multistage_protocols │ ├── __init__.py │ ├── magnetization_data │ │ └── initial_magnetization.yaml │ ├── robust_conv.yaml │ ├── singlepoint.yaml │ ├── standard.yaml │ └── test.yaml │ ├── cp2k_phonopy.py │ ├── isotherm.py │ ├── isotherm_accurate.py │ ├── isotherm_calc_pe.py │ ├── isotherm_data │ ├── DEFAULT.rad │ ├── DREIDING.rad │ ├── UFF.rad │ └── isotherm_molecules.yaml │ ├── isotherm_inflection.py │ ├── isotherm_multi_temp.py │ ├── multicomp_ads_des.py │ ├── multicomp_gcmc.py │ ├── nanoporous_screening_1.py │ ├── parameters_schemas.py │ ├── sim_annealing.py │ ├── singlecomp_widom.py │ └── zeopp_multistage_ddec.py ├── conftest.py ├── docs ├── .gitignore ├── Makefile └── source │ ├── _static │ └── style.css │ ├── _templates │ └── layout.html │ ├── conf.py │ ├── development.rst │ ├── get_started.rst │ ├── images │ ├── AiiDA_transparent_logo.png │ ├── isotherm_sampling.png │ ├── multistage_wc_al.png │ └── perp_width.png │ ├── index.rst │ ├── rtd_settings.py │ ├── technicalities.rst │ └── workflows.rst ├── examples ├── README.md ├── __init__.py ├── data │ ├── Al.cif │ ├── BONWAD.cif │ ├── CO2_in_Zn-MOF-74.cif │ ├── COF-1.cif │ ├── COF-5.cif │ ├── Cu-I-II-HKUST-1.cif │ ├── Cu-MOF-74.cif │ ├── Fe-MOF-74.cif │ ├── Graphite_20A.cif │ ├── Graphite_7A.cif │ ├── H2O.cif │ ├── HKUST-1.cif │ ├── Mg_MOF_74.cif │ ├── TCC1RS.cif │ ├── UFF.rad │ ├── Zn-MOF-74.cif │ ├── cp2k │ │ ├── BASIS_MOLOPT │ │ ├── GTH_POTENTIALS │ │ ├── README.md │ │ └── dftd3.dat │ ├── ddec │ │ └── atomic_densities │ │ │ ├── README │ │ │ ├── c2_001_001_000_400_075.txt │ │ │ ├── c2_001_001_000_500_100.txt │ │ │ ├── c2_001_001_001_400_075.txt │ │ │ ├── c2_001_001_001_500_100.txt │ │ │ ├── c2_001_001_002_400_075.txt │ │ │ ├── c2_001_001_002_500_100.txt │ │ │ ├── c2_001_001_003_400_075.txt │ │ │ ├── c2_001_001_003_500_100.txt │ │ │ ├── c2_006_006_001_400_075.txt │ │ │ ├── c2_006_006_001_500_100.txt │ │ │ ├── c2_006_006_002_400_075.txt │ │ │ ├── c2_006_006_002_500_100.txt │ │ │ ├── c2_006_006_003_400_075.txt │ │ │ ├── c2_006_006_003_500_100.txt │ │ │ ├── c2_006_006_004_400_075.txt │ │ │ ├── c2_006_006_004_500_100.txt │ │ │ ├── c2_006_006_005_400_075.txt │ │ │ ├── c2_006_006_005_500_100.txt │ │ │ ├── c2_006_006_006_400_075.txt │ │ │ ├── c2_006_006_006_500_100.txt │ │ │ ├── c2_006_006_007_400_075.txt │ │ │ ├── c2_006_006_007_500_100.txt │ │ │ ├── c2_006_006_008_400_075.txt │ │ │ ├── c2_006_006_008_500_100.txt │ │ │ ├── c2_006_006_009_400_075.txt │ │ │ ├── c2_006_006_009_500_100.txt │ │ │ ├── c2_006_006_010_400_075.txt │ │ │ ├── c2_006_006_010_500_100.txt │ │ │ ├── c2_006_006_011_400_075.txt │ │ │ ├── c2_006_006_011_500_100.txt │ │ │ ├── c2_008_008_005_400_075.txt │ │ │ ├── c2_008_008_005_500_100.txt │ │ │ ├── c2_008_008_006_400_075.txt │ │ │ ├── c2_008_008_006_500_100.txt │ │ │ ├── c2_008_008_007_400_075.txt │ │ │ ├── c2_008_008_007_500_100.txt │ │ │ ├── c2_008_008_008_400_075.txt │ │ │ ├── c2_008_008_008_500_100.txt │ │ │ ├── c2_008_008_009_400_075.txt │ │ │ ├── c2_008_008_009_500_100.txt │ │ │ ├── c2_008_008_010_400_075.txt │ │ │ ├── c2_008_008_010_500_100.txt │ │ │ ├── c2_008_008_011_400_075.txt │ │ │ ├── c2_008_008_011_500_100.txt │ │ │ ├── core_006_006_002_400_075.txt │ │ │ ├── core_006_006_002_500_100.txt │ │ │ ├── core_008_008_002_400_075.txt │ │ │ └── core_008_008_002_500_100.txt │ └── test_multistage_protocol.yaml ├── run_BindingSiteWorkChain_MOF74_CO2.py ├── run_BindingSiteWorkChain_MOF74_O2.py ├── run_Cp2kMultistageWorkChain_2_H2O.py ├── run_Cp2kMultistageWorkChain_Cu_HKUST-1.py ├── run_Cp2kMultistageWorkChain_H2O.py ├── run_Cp2kMultistageWorkChain_H2O_fail.py ├── run_Cp2kMultistageWorkChain_H2O_single_point.py ├── run_Cp2kMultistageWorkChain_H2O_test_file.py ├── run_Cp2kPhonopyWorkChain.py ├── run_IsothermAccurateWorkChain_Graphite_Ar.py ├── run_IsothermCalcPE_HKUST-1.py ├── run_IsothermMultiTempWorkChain_HKUST-1.py ├── run_IsothermMultiTempWorkChain_TCC1RS.py ├── run_IsothermWorkChain_COF-1.py ├── run_IsothermWorkChain_HKUST-1.py ├── run_IsothermWorkChain_HKUST-1_onlyKh.py ├── run_IsothermWorkChain_TCC1RS.py ├── run_MulticompGcmcWorkChain_HKUST-1_2comp.py ├── run_MulticompGcmcWorkChain_HKUST-1_3comp.py ├── run_SimAnnealingWorkChain_HKUST-1_3xCO2.py ├── run_SimAnnealingWorkChain_HKUST-1_3xDMA.py ├── run_SinglecompWidomWorkChain_Box.py ├── run_SinglecompWidomWorkChain_HKUST-1.py ├── run_SinglecompWidomWorkChain_custom.py ├── run_ZeoppMultistageDdecWorkChain_H2O.py ├── submit_ZeoppMultistageDdecWorkChain_COF-5.py ├── test_Cp2kBindingEnergy_CO2_MOF74.py ├── test_Cp2kMultistageDdecWorkChain_H2O.py ├── test_Cp2kMultistageWorkChain_Al.py ├── test_IsothermInflectionWorkChain_graphite_Ar.py ├── test_IsothermWorkChain_Mg-MOF74.py ├── test_MulticompAdsDesWorkChain_HKUST-1.py ├── test_MulticompGcmcWorkChain_Box_3comp.py └── test_SimAnnealingWorkChain_MOF74_CO2.py ├── pyproject.toml └── tests ├── __init__.py ├── cache_hashing.py ├── data ├── BSSE_output_v5.1_.out ├── CO2.cif ├── Cu-I-II-HKUST-1.cif ├── Fe-MOF-74.cif ├── HKUST-1.cif ├── Mg_MOF_74.cif ├── RASPA_3N2_in_HKUST1 │ ├── .aiida │ │ ├── calcinfo.json │ │ └── job_tmpl.json │ └── Restart │ │ └── System_0 │ │ └── restart_framework_1_1.1.1_100.000000_0 ├── mock-chargemol-09_26_2017-3596535961e2527f14f81f5c45b25c7a │ ├── DDEC6_even_tempered_net_atomic_charges.xyz │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── job_control.txt │ └── valence_cube_DDEC_analysis.output ├── mock-cp2k-7.1-0788fedc19a2328b786c416349770a4e │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── aiida-1.ener │ ├── aiida-1.restart │ ├── aiida-RESTART.wfn │ ├── aiida-pos-1.dcd │ ├── aiida.coords.xyz │ ├── aiida.inp │ └── aiida.out ├── mock-cp2k-7.1-12c20257e9978cb36c5adb93fc68ab10 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── aiida-ELECTRON_DENSITY-1_0.cube │ ├── aiida-RESTART.wfn │ ├── aiida.coords.xyz │ ├── aiida.inp │ └── aiida.out ├── mock-cp2k-7.1-84db9056a70236c9e3ae39a4c7b9e266 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── aiida-1.restart │ ├── aiida-BFGS.Hessian │ ├── aiida-RESTART.wfn │ ├── aiida-pos-1.dcd │ ├── aiida.coords.xyz │ ├── aiida.inp │ └── aiida.out ├── mock-cp2k-7.1-9c34533c25f2c21a7898336722df679a │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── aiida-1.ener │ ├── aiida-1.restart │ ├── aiida-RESTART.wfn │ ├── aiida-pos-1.dcd │ ├── aiida.coords.xyz │ ├── aiida.inp │ └── aiida.out ├── mock-cp2k-7.1-aa424dd36b0e0cfaec106c53a5f9e282 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── aiida-1.restart │ ├── aiida-BFGS.Hessian │ ├── aiida-RESTART.wfn │ ├── aiida-pos-1.dcd │ ├── aiida.coords.xyz │ ├── aiida.inp │ └── aiida.out ├── mock-cp2k-7.1-ced94f42f0360c28b47332d4d8dad013 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── aiida-1_1.restart │ ├── aiida-1_2.restart │ ├── aiida-1_3.restart │ ├── aiida-RESTART.wfn │ ├── aiida.coords.xyz │ ├── aiida.inp │ └── aiida.out ├── mock-cp2k-7.1-d26a68175737081f915e336d287f7e2a │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── aiida-1.restart │ ├── aiida-BFGS.Hessian │ ├── aiida-RESTART.wfn │ ├── aiida-pos-1.dcd │ ├── aiida.coords.xyz │ ├── aiida.inp │ └── aiida.out ├── mock-cp2k-7.1-e323f1f24dd00a44b9c973208dcd63d8 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── aiida-1.restart │ ├── aiida-BFGS.Hessian │ ├── aiida-RESTART.wfn │ ├── aiida-pos-1.dcd │ ├── aiida.coords.xyz │ ├── aiida.inp │ └── aiida.out ├── mock-cp2k-7.1-febe0d05e627cf63dabba67564e58e27 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── aiida-1.restart │ ├── aiida-BFGS.Hessian │ ├── aiida-RESTART.wfn │ ├── aiida-pos-1.dcd │ ├── aiida.coords.xyz │ ├── aiida.inp │ └── aiida.out ├── mock-raspa-e968334-0da1ab9ed489725d7eaf7b7beeba21c2 │ ├── CO2.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_4.2.2_400.000000_100.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_4.2.2_400.000000_100 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-1b18af00e06df0ccc3280720b5450597 │ ├── CO2.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_4.2.2_50.000000_0.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_4.2.2_50.000000_0 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-24b0d240039eb16d85f9aafa6e38d1b8 │ ├── Ar.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_7.4.1_87.000000_1000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_7.4.1_87.000000_1000 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-2633da1826770506c1dc7b8140900c93 │ ├── Ar.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_7.4.1_87.000000_0.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_7.4.1_87.000000_0 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-2c1c347b499590d67ecda84238ed10fc │ ├── Ar.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_7.4.1_87.000000_100.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_7.4.1_87.000000_100 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-2eb15267d31c05936a98bda9a6105d0f │ ├── Kr.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_1.1.1_298.000000_100000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_1.1.1_298.000000_100000 │ ├── Xe.def │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-3b90e753768b289fa358ae7a6069beac │ ├── CO2.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_4.2.2_300.000000_0.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_4.2.2_300.000000_0 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-40f23843c4bca1a00d3f8da66a6d9464 │ ├── Ar.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_7.4.1_87.000000_10000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_7.4.1_87.000000_10000 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-41fe02d9bc1cd9dc3d236116e8750f16 │ ├── Ar.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_7.4.1_87.000000_100000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_7.4.1_87.000000_100000 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-56051367403559bd795c4e212f3973eb │ ├── CO2.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_4.2.2_100.000000_0.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_4.2.2_100.000000_0 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-80b013f7dfd7d379881478b109cc960f │ ├── Kr.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_1.1.1_308.000000_10000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_1.1.1_308.000000_10000 │ ├── Xe.def │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-909e2a62c56e2eaa9c7915416d8f5fea │ ├── CO2.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_4.2.2_250.000000_0.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_4.2.2_250.000000_0 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-9509c67771e0322a591b4226aa46cb0b │ ├── C2H4.def │ ├── C2H6.def │ ├── CO.def │ ├── Output │ │ └── System_0 │ │ │ └── output_Box_1.1.1_400.000000_70000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_Box_1.1.1_400.000000_70000 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-95ac29a83b9789208f865704fce25247 │ ├── CO2.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_4.2.2_400.000000_0.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_4.2.2_400.000000_0 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-aaf38f80b621f29950a0e5f029745f02 │ ├── CO2.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_4.2.2_400.000000_300000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_4.2.2_400.000000_300000 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-ad9ea151d6e972099e4cb43e5b5316cd │ ├── C2H4.def │ ├── C2H6.def │ ├── CO.def │ ├── Output │ │ └── System_0 │ │ │ └── output_Box_1.1.1_200.000000_10000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_Box_1.1.1_200.000000_10000 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-bb6cd103502c96c251e9ac079837d3e0 │ ├── Ar.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_7.4.1_87.000000_0.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_7.4.1_87.000000_0 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-c2a17d15fbd6347a2c13fbd6e9fe4e11 │ ├── Ar.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_7.4.1_87.000000_100.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_7.4.1_87.000000_100 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-ce1bb6592b2ddc1f1256fb5d7eaad70b │ ├── Ar.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_7.4.1_87.000000_10000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_7.4.1_87.000000_10000 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-dddd4552ca58ac390be291e89102f2e9 │ ├── CO2.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_4.2.2_250.000000_0.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_4.2.2_250.000000_0 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-e67b8b5a6bb64ecf5707fb7bac3f2467 │ ├── CO2.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_4.2.2_200.000000_0.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_4.2.2_200.000000_0 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-e9ce441e68bdcdfc8eed00b49632a6ad │ ├── Ar.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_7.4.1_87.000000_1000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_7.4.1_87.000000_1000 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-eb166d9cd136adef5b0017625f701baa │ ├── C2H4.def │ ├── C2H6.def │ ├── CO.def │ ├── Output │ │ └── System_0 │ │ │ └── output_Box_1.1.1_300.000000_50000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_Box_1.1.1_300.000000_50000 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-f8cb50c4d5fdd9f98343ea0d2bed74e3 │ ├── CO2.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_4.2.2_50.000000_0.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_4.2.2_50.000000_0 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-raspa-e968334-fa91fb4b1dffb912e0c6cbf63df06d22 │ ├── Ar.def │ ├── Output │ │ └── System_0 │ │ │ └── output_framework_1_7.4.1_87.000000_100000.data │ ├── Restart │ │ └── System_0 │ │ │ └── restart_framework_1_7.4.1_87.000000_100000 │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── force_field.def │ ├── force_field_mixing_rules.def │ ├── framework_1.cif │ ├── pseudo_atoms.def │ └── simulation.input ├── mock-zeopp-0.3-76eb9a86f7361e95317093308400b222 │ ├── Mg_MOF_74.cif │ ├── UFF.rad │ ├── _aiidasubmit.sh │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── out.block │ └── out.volpo ├── mock-zeopp-0.3-b81a3717f8bda2ce0e34be0dd2499950 │ ├── DREIDING.rad │ ├── Graphite_20A.cif │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ ├── out.block │ └── out.volpo ├── mock-zeopp-0.3-bf1b887bd74e5e2e6e046d02da60fd75 │ ├── HKUST-1.cif │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ └── out.block └── mock-zeopp-0.3-d534657e31e3514523bad2fb635826ae │ ├── HKUST-1.cif │ ├── _scheduler-stderr.txt │ ├── _scheduler-stdout.txt │ └── out.block ├── test_calc_ch4_working_cap.py ├── test_ffbuilder.py ├── test_get_molecule_from_restart_file.py ├── test_molecule_dict.py ├── test_oxidation_state.py ├── test_parsers.py └── test_protocol_dict.py /.github/workflows/ci.yml: 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