├── .coveragerc ├── .github └── workflows │ ├── build.yml │ └── ruff.yml ├── .gitignore ├── .readthedocs.yaml ├── .ruff.toml ├── .zenodo.json ├── LICENSE ├── README.md ├── changelog.md ├── docs ├── .gitignore ├── Makefile └── source │ ├── cli_scripts.rst │ ├── cli_scripts │ ├── checkforce.rst │ └── convergence_testing.rst │ ├── conf.py │ ├── examples │ ├── data │ │ └── NaCl_800K_MD_XDATCAR │ └── rdfs.ipynb │ ├── index.rst │ ├── modules.rst │ └── modules │ ├── atom.rst │ ├── calculation.rst │ ├── cell.rst │ ├── configuration.rst │ ├── doscar.rst │ ├── grid.rst │ ├── kpoints.rst │ ├── optics.rst │ ├── outcar.rst │ ├── pimaim.rst │ ├── polyhedron.rst │ ├── poscar.rst │ ├── procar.rst │ ├── rdf.rst │ ├── summary.rst │ ├── vaspmeta.rst │ ├── vasppy.data.rst │ └── xdatcar.rst ├── pyproject.toml ├── tests ├── __init__.py ├── scripts │ ├── test_checkforce.py │ └── test_convergence_testing.py ├── test_atom.py ├── test_band.py ├── test_calculation.py ├── test_cell.py ├── test_data │ ├── PROCAR_spin_polarised_test │ ├── PROCAR_test │ └── vasp_summary_test.yaml ├── test_doscar.py ├── test_kpoints.py ├── test_neighbour_list.py ├── test_optics.py ├── test_outcar.py ├── test_poscar.py ├── test_procar.py ├── test_rdf.py ├── test_summary.py ├── test_utils.py ├── test_vaspmeta.py ├── test_vasprun.py └── test_xdatcar.py └── vasppy ├── __init__.py ├── atom.py ├── band.py ├── calculation.py ├── cell.py ├── data ├── GGA_md5.yaml ├── GGA_nelect.yaml ├── LDA_52_md5.yaml ├── LDA_52_nelect.yaml ├── LDA_54_md5.yaml ├── LDA_54_nelect.yaml ├── LDA_54r_md5.yaml ├── LDA_54r_nelect.yaml ├── LDA_md5.yaml ├── LDA_nelect.yaml ├── PBE_52_md5.yaml ├── PBE_52_nelect.yaml ├── PBE_54_md5.yaml ├── PBE_54_nelect.yaml ├── PBE_54r_md5.yaml ├── PBE_54r_nelect.yaml ├── PBE_md5.yaml ├── PBE_nelect.yaml ├── USPP_GGA_md5.yaml ├── USPP_GGA_nelect.yaml ├── USPP_LDA_md5.yaml ├── USPP_LDA_nelect.yaml ├── __init__.py └── potcar_data.py ├── doscar.py ├── grid.py ├── kpoints.py ├── neighbour_list.py ├── optics.py ├── outcar.py ├── pimaim.py ├── polyhedron.py ├── poscar.py ├── procar.py ├── rdf.py ├── scripts ├── __init__.py ├── check_species.py ├── checkforce.py ├── convergence_testing.py ├── effective_mass.py ├── fat_bands.py ├── murnfit.py ├── pimaim_to_poscar.py ├── pimaim_to_xtl.py ├── poscar_to_cif.py ├── poscar_to_pimaim.py ├── poscar_to_xtl.py ├── potcar_spec.py ├── proc_poscar.py ├── r2r2_expansion.py ├── rotate_poscar.py ├── spacegroup.py ├── vasp_grid.py ├── vasp_summary.py ├── xdatcar_to_disp.py └── xdatcar_to_rdf.py ├── summary.py ├── units.py ├── utils.py ├── vaspmeta.py ├── vasprun.py ├── version.py └── xdatcar.py /.coveragerc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/.coveragerc -------------------------------------------------------------------------------- /.github/workflows/build.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/.github/workflows/build.yml -------------------------------------------------------------------------------- /.github/workflows/ruff.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/.github/workflows/ruff.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/.gitignore -------------------------------------------------------------------------------- /.readthedocs.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/.readthedocs.yaml -------------------------------------------------------------------------------- /.ruff.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/.ruff.toml -------------------------------------------------------------------------------- /.zenodo.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/.zenodo.json -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/README.md -------------------------------------------------------------------------------- /changelog.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/changelog.md -------------------------------------------------------------------------------- /docs/.gitignore: -------------------------------------------------------------------------------- 1 | .DS_Store 2 | **/.ipynb_checkpoints/ 3 | build 4 | -------------------------------------------------------------------------------- /docs/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/Makefile -------------------------------------------------------------------------------- /docs/source/cli_scripts.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/cli_scripts.rst -------------------------------------------------------------------------------- /docs/source/cli_scripts/checkforce.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/cli_scripts/checkforce.rst -------------------------------------------------------------------------------- /docs/source/cli_scripts/convergence_testing.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/cli_scripts/convergence_testing.rst -------------------------------------------------------------------------------- /docs/source/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/conf.py -------------------------------------------------------------------------------- /docs/source/examples/data/NaCl_800K_MD_XDATCAR: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/examples/data/NaCl_800K_MD_XDATCAR -------------------------------------------------------------------------------- /docs/source/examples/rdfs.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/examples/rdfs.ipynb -------------------------------------------------------------------------------- /docs/source/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/index.rst -------------------------------------------------------------------------------- /docs/source/modules.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules.rst -------------------------------------------------------------------------------- /docs/source/modules/atom.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/atom.rst -------------------------------------------------------------------------------- /docs/source/modules/calculation.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/calculation.rst -------------------------------------------------------------------------------- /docs/source/modules/cell.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/cell.rst -------------------------------------------------------------------------------- /docs/source/modules/configuration.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/configuration.rst -------------------------------------------------------------------------------- /docs/source/modules/doscar.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/doscar.rst -------------------------------------------------------------------------------- /docs/source/modules/grid.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/grid.rst -------------------------------------------------------------------------------- /docs/source/modules/kpoints.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/kpoints.rst -------------------------------------------------------------------------------- /docs/source/modules/optics.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/optics.rst -------------------------------------------------------------------------------- /docs/source/modules/outcar.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/outcar.rst -------------------------------------------------------------------------------- /docs/source/modules/pimaim.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/pimaim.rst -------------------------------------------------------------------------------- /docs/source/modules/polyhedron.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/polyhedron.rst -------------------------------------------------------------------------------- /docs/source/modules/poscar.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/poscar.rst -------------------------------------------------------------------------------- /docs/source/modules/procar.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/procar.rst -------------------------------------------------------------------------------- /docs/source/modules/rdf.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/rdf.rst -------------------------------------------------------------------------------- /docs/source/modules/summary.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/summary.rst -------------------------------------------------------------------------------- /docs/source/modules/vaspmeta.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/vaspmeta.rst -------------------------------------------------------------------------------- /docs/source/modules/vasppy.data.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/vasppy.data.rst -------------------------------------------------------------------------------- /docs/source/modules/xdatcar.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/docs/source/modules/xdatcar.rst -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/pyproject.toml -------------------------------------------------------------------------------- /tests/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tests/scripts/test_checkforce.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/scripts/test_checkforce.py -------------------------------------------------------------------------------- /tests/scripts/test_convergence_testing.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/scripts/test_convergence_testing.py -------------------------------------------------------------------------------- /tests/test_atom.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_atom.py -------------------------------------------------------------------------------- /tests/test_band.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_band.py -------------------------------------------------------------------------------- /tests/test_calculation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_calculation.py -------------------------------------------------------------------------------- /tests/test_cell.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_cell.py -------------------------------------------------------------------------------- /tests/test_data/PROCAR_spin_polarised_test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_data/PROCAR_spin_polarised_test -------------------------------------------------------------------------------- /tests/test_data/PROCAR_test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_data/PROCAR_test -------------------------------------------------------------------------------- /tests/test_data/vasp_summary_test.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_data/vasp_summary_test.yaml -------------------------------------------------------------------------------- /tests/test_doscar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_doscar.py -------------------------------------------------------------------------------- /tests/test_kpoints.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_kpoints.py -------------------------------------------------------------------------------- /tests/test_neighbour_list.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_neighbour_list.py -------------------------------------------------------------------------------- /tests/test_optics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_optics.py -------------------------------------------------------------------------------- /tests/test_outcar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_outcar.py -------------------------------------------------------------------------------- /tests/test_poscar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_poscar.py -------------------------------------------------------------------------------- /tests/test_procar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_procar.py -------------------------------------------------------------------------------- /tests/test_rdf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_rdf.py -------------------------------------------------------------------------------- /tests/test_summary.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_summary.py -------------------------------------------------------------------------------- /tests/test_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_utils.py -------------------------------------------------------------------------------- /tests/test_vaspmeta.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_vaspmeta.py -------------------------------------------------------------------------------- /tests/test_vasprun.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_vasprun.py -------------------------------------------------------------------------------- /tests/test_xdatcar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/tests/test_xdatcar.py -------------------------------------------------------------------------------- /vasppy/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /vasppy/atom.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/atom.py -------------------------------------------------------------------------------- /vasppy/band.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/band.py -------------------------------------------------------------------------------- /vasppy/calculation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/calculation.py -------------------------------------------------------------------------------- /vasppy/cell.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/cell.py -------------------------------------------------------------------------------- /vasppy/data/GGA_md5.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/GGA_md5.yaml -------------------------------------------------------------------------------- /vasppy/data/GGA_nelect.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/GGA_nelect.yaml -------------------------------------------------------------------------------- /vasppy/data/LDA_52_md5.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/LDA_52_md5.yaml -------------------------------------------------------------------------------- /vasppy/data/LDA_52_nelect.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/LDA_52_nelect.yaml -------------------------------------------------------------------------------- /vasppy/data/LDA_54_md5.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/LDA_54_md5.yaml -------------------------------------------------------------------------------- /vasppy/data/LDA_54_nelect.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/LDA_54_nelect.yaml -------------------------------------------------------------------------------- /vasppy/data/LDA_54r_md5.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/LDA_54r_md5.yaml -------------------------------------------------------------------------------- /vasppy/data/LDA_54r_nelect.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/LDA_54r_nelect.yaml -------------------------------------------------------------------------------- /vasppy/data/LDA_md5.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/LDA_md5.yaml -------------------------------------------------------------------------------- /vasppy/data/LDA_nelect.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/LDA_nelect.yaml -------------------------------------------------------------------------------- /vasppy/data/PBE_52_md5.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/PBE_52_md5.yaml -------------------------------------------------------------------------------- /vasppy/data/PBE_52_nelect.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/PBE_52_nelect.yaml -------------------------------------------------------------------------------- /vasppy/data/PBE_54_md5.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/PBE_54_md5.yaml -------------------------------------------------------------------------------- /vasppy/data/PBE_54_nelect.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/PBE_54_nelect.yaml -------------------------------------------------------------------------------- /vasppy/data/PBE_54r_md5.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/PBE_54r_md5.yaml -------------------------------------------------------------------------------- /vasppy/data/PBE_54r_nelect.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/PBE_54r_nelect.yaml -------------------------------------------------------------------------------- /vasppy/data/PBE_md5.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/PBE_md5.yaml -------------------------------------------------------------------------------- /vasppy/data/PBE_nelect.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/PBE_nelect.yaml -------------------------------------------------------------------------------- /vasppy/data/USPP_GGA_md5.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/USPP_GGA_md5.yaml -------------------------------------------------------------------------------- /vasppy/data/USPP_GGA_nelect.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/USPP_GGA_nelect.yaml -------------------------------------------------------------------------------- /vasppy/data/USPP_LDA_md5.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/USPP_LDA_md5.yaml -------------------------------------------------------------------------------- /vasppy/data/USPP_LDA_nelect.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/USPP_LDA_nelect.yaml -------------------------------------------------------------------------------- /vasppy/data/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /vasppy/data/potcar_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/data/potcar_data.py -------------------------------------------------------------------------------- /vasppy/doscar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/doscar.py -------------------------------------------------------------------------------- /vasppy/grid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/grid.py -------------------------------------------------------------------------------- /vasppy/kpoints.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/kpoints.py -------------------------------------------------------------------------------- /vasppy/neighbour_list.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/neighbour_list.py -------------------------------------------------------------------------------- /vasppy/optics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/optics.py -------------------------------------------------------------------------------- /vasppy/outcar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/outcar.py -------------------------------------------------------------------------------- /vasppy/pimaim.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/pimaim.py -------------------------------------------------------------------------------- /vasppy/polyhedron.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/polyhedron.py -------------------------------------------------------------------------------- /vasppy/poscar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/poscar.py -------------------------------------------------------------------------------- /vasppy/procar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/procar.py -------------------------------------------------------------------------------- /vasppy/rdf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/rdf.py -------------------------------------------------------------------------------- /vasppy/scripts/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /vasppy/scripts/check_species.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/check_species.py -------------------------------------------------------------------------------- /vasppy/scripts/checkforce.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/checkforce.py -------------------------------------------------------------------------------- /vasppy/scripts/convergence_testing.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/convergence_testing.py -------------------------------------------------------------------------------- /vasppy/scripts/effective_mass.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/effective_mass.py -------------------------------------------------------------------------------- /vasppy/scripts/fat_bands.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/fat_bands.py -------------------------------------------------------------------------------- /vasppy/scripts/murnfit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/murnfit.py -------------------------------------------------------------------------------- /vasppy/scripts/pimaim_to_poscar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/pimaim_to_poscar.py -------------------------------------------------------------------------------- /vasppy/scripts/pimaim_to_xtl.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/pimaim_to_xtl.py -------------------------------------------------------------------------------- /vasppy/scripts/poscar_to_cif.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/poscar_to_cif.py -------------------------------------------------------------------------------- /vasppy/scripts/poscar_to_pimaim.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/poscar_to_pimaim.py -------------------------------------------------------------------------------- /vasppy/scripts/poscar_to_xtl.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/poscar_to_xtl.py -------------------------------------------------------------------------------- /vasppy/scripts/potcar_spec.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/potcar_spec.py -------------------------------------------------------------------------------- /vasppy/scripts/proc_poscar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/proc_poscar.py -------------------------------------------------------------------------------- /vasppy/scripts/r2r2_expansion.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/r2r2_expansion.py -------------------------------------------------------------------------------- /vasppy/scripts/rotate_poscar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/rotate_poscar.py -------------------------------------------------------------------------------- /vasppy/scripts/spacegroup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/spacegroup.py -------------------------------------------------------------------------------- /vasppy/scripts/vasp_grid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/vasp_grid.py -------------------------------------------------------------------------------- /vasppy/scripts/vasp_summary.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/vasp_summary.py -------------------------------------------------------------------------------- /vasppy/scripts/xdatcar_to_disp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/xdatcar_to_disp.py -------------------------------------------------------------------------------- /vasppy/scripts/xdatcar_to_rdf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/scripts/xdatcar_to_rdf.py -------------------------------------------------------------------------------- /vasppy/summary.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/summary.py -------------------------------------------------------------------------------- /vasppy/units.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/units.py -------------------------------------------------------------------------------- /vasppy/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/utils.py -------------------------------------------------------------------------------- /vasppy/vaspmeta.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/vaspmeta.py -------------------------------------------------------------------------------- /vasppy/vasprun.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/vasprun.py -------------------------------------------------------------------------------- /vasppy/version.py: -------------------------------------------------------------------------------- 1 | __version__ = "0.7.1.0" 2 | -------------------------------------------------------------------------------- /vasppy/xdatcar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bjmorgan/vasppy/HEAD/vasppy/xdatcar.py --------------------------------------------------------------------------------