├── .gitignore ├── README.md ├── doc └── maptool.html ├── maptool ├── __init__.py ├── adsorb.cfg ├── constants.py ├── crystal_analysis.py ├── data_io.py ├── describe_file.py ├── external │ ├── __init__.py │ ├── pyxtal.tar.gz │ └── pyxtal │ │ ├── __init__.py │ │ ├── crystal.py │ │ ├── database │ │ ├── __init__.py │ │ ├── collection.py │ │ ├── element.py │ │ ├── hall.py │ │ ├── layer.csv │ │ ├── layergroup.py │ │ ├── molecules.json │ │ ├── rod.csv │ │ ├── wyckoff_generators.csv │ │ ├── wyckoff_list.csv │ │ └── wyckoff_symmetry.csv │ │ ├── molecular_crystal.py │ │ ├── molecule.py │ │ ├── operations.py │ │ └── test_cases │ │ ├── 2datomic.py │ │ ├── 2dmolecular.py │ │ ├── Random_vasp_ase.py │ │ ├── check_rotation.py │ │ ├── check_wyckoff_generators.py │ │ ├── compatibility.py │ │ ├── create_generators.py │ │ ├── from_ase_molecule.py │ │ ├── generate_mol_symm.py │ │ ├── generate_site_symm.py │ │ ├── get_molecule_from_pubchem.py │ │ ├── regen_wyckoffs_list.py │ │ ├── test.py │ │ ├── test_all.py │ │ ├── test_db.py │ │ ├── test_matrix.py │ │ ├── test_site_symm.py │ │ ├── test_wp.py │ │ └── test_wyckoff_check.py ├── function.py ├── maptool_configuration.py ├── mathematics.py ├── menu.py ├── molecule_analysis.py ├── mpt.py ├── online_extract.py ├── operation.py ├── plot.py ├── proc_mech.py ├── random_operation.py ├── read_structure.py ├── submenu.py ├── substrate_matcher.py ├── utils.py ├── vaspinput.py ├── vaspout.py └── version.py └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/README.md -------------------------------------------------------------------------------- /doc/maptool.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/doc/maptool.html -------------------------------------------------------------------------------- /maptool/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/__init__.py -------------------------------------------------------------------------------- /maptool/adsorb.cfg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/adsorb.cfg -------------------------------------------------------------------------------- /maptool/constants.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/constants.py -------------------------------------------------------------------------------- /maptool/crystal_analysis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/crystal_analysis.py -------------------------------------------------------------------------------- /maptool/data_io.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/data_io.py -------------------------------------------------------------------------------- /maptool/describe_file.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/describe_file.py -------------------------------------------------------------------------------- /maptool/external/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /maptool/external/pyxtal.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal.tar.gz -------------------------------------------------------------------------------- /maptool/external/pyxtal/__init__.py: -------------------------------------------------------------------------------- 1 | #name = "pyxtal" 2 | -------------------------------------------------------------------------------- /maptool/external/pyxtal/crystal.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/crystal.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/database/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /maptool/external/pyxtal/database/collection.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/database/collection.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/database/element.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/database/element.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/database/hall.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/database/hall.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/database/layer.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/database/layer.csv -------------------------------------------------------------------------------- /maptool/external/pyxtal/database/layergroup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/database/layergroup.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/database/molecules.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/database/molecules.json -------------------------------------------------------------------------------- /maptool/external/pyxtal/database/rod.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/database/rod.csv -------------------------------------------------------------------------------- /maptool/external/pyxtal/database/wyckoff_generators.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/database/wyckoff_generators.csv -------------------------------------------------------------------------------- /maptool/external/pyxtal/database/wyckoff_list.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/database/wyckoff_list.csv -------------------------------------------------------------------------------- /maptool/external/pyxtal/database/wyckoff_symmetry.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/database/wyckoff_symmetry.csv -------------------------------------------------------------------------------- /maptool/external/pyxtal/molecular_crystal.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/molecular_crystal.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/molecule.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/molecule.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/operations.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/operations.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/2datomic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/2datomic.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/2dmolecular.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/2dmolecular.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/Random_vasp_ase.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/Random_vasp_ase.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/check_rotation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/check_rotation.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/check_wyckoff_generators.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/check_wyckoff_generators.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/compatibility.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/compatibility.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/create_generators.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/create_generators.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/from_ase_molecule.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/from_ase_molecule.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/generate_mol_symm.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/generate_mol_symm.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/generate_site_symm.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/generate_site_symm.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/get_molecule_from_pubchem.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/get_molecule_from_pubchem.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/regen_wyckoffs_list.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/regen_wyckoffs_list.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/test.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/test_all.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/test_all.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/test_db.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/test_db.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/test_matrix.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/test_matrix.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/test_site_symm.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/test_site_symm.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/test_wp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/test_wp.py -------------------------------------------------------------------------------- /maptool/external/pyxtal/test_cases/test_wyckoff_check.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/external/pyxtal/test_cases/test_wyckoff_check.py -------------------------------------------------------------------------------- /maptool/function.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/function.py -------------------------------------------------------------------------------- /maptool/maptool_configuration.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/maptool_configuration.py -------------------------------------------------------------------------------- /maptool/mathematics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/mathematics.py -------------------------------------------------------------------------------- /maptool/menu.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/menu.py -------------------------------------------------------------------------------- /maptool/molecule_analysis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/molecule_analysis.py -------------------------------------------------------------------------------- /maptool/mpt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/mpt.py -------------------------------------------------------------------------------- /maptool/online_extract.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/online_extract.py -------------------------------------------------------------------------------- /maptool/operation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/operation.py -------------------------------------------------------------------------------- /maptool/plot.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/plot.py -------------------------------------------------------------------------------- /maptool/proc_mech.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/proc_mech.py -------------------------------------------------------------------------------- /maptool/random_operation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/random_operation.py -------------------------------------------------------------------------------- /maptool/read_structure.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/read_structure.py -------------------------------------------------------------------------------- /maptool/submenu.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/submenu.py -------------------------------------------------------------------------------- /maptool/substrate_matcher.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/substrate_matcher.py -------------------------------------------------------------------------------- /maptool/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/utils.py -------------------------------------------------------------------------------- /maptool/vaspinput.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/vaspinput.py -------------------------------------------------------------------------------- /maptool/vaspout.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/vaspout.py -------------------------------------------------------------------------------- /maptool/version.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/maptool/version.py -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haidi-ustc/maptools/HEAD/setup.py --------------------------------------------------------------------------------