AUTHORS.rst
CONTRIBUTING.rst
HISTORY.rst
LICENSE
MANIFEST.in
README.rst
requirements.txt
requirements_dev.txt
requirements_install.txt
setup.cfg
setup.py
versioneer.py
docs/Makefile
docs/authors.rst
docs/conf.py
docs/history.rst
docs/index.rst
docs/make.bat
docs/_static/SEAMM Inverted 288x181.png
docs/_static/SEAMM logo.png
docs/_static/molssi_main_logo.png
docs/_static/molssi_main_logo_inverted_white.png
docs/_static/molssi_square.png
docs/_static/nsf.png
docs/api/index.rst
docs/developer_guide/contributing.rst
docs/developer_guide/index.rst
docs/developer_guide/installation.rst
docs/developer_guide/usage.rst
docs/developer_guide/campaigns/2026-10-03/index.rst
docs/getting_started/index.rst
docs/user_guide/index.rst
docs/user_guide/model_chemistry.rst
tests/__init__.py
tests/input_harness.py
tests/test_batch.py
tests/test_inputs.py
tests/test_vasp_ini.py
tests/test_vasp_step.py
tests/data/inputs/README.md
tests/data/inputs/lif_explicit/INCAR
tests/data/inputs/lif_explicit/KPOINTS
tests/data/inputs/lif_explicit/POSCAR
tests/data/inputs/lif_explicit/POTCAR
tests/data/inputs/si_spacing/INCAR
tests/data/inputs/si_spacing/KPOINTS
tests/data/inputs/si_spacing/POSCAR
tests/data/inputs/si_spacing/POTCAR
tests/data/inputs/water_gamma/INCAR
tests/data/inputs/water_gamma/KPOINTS
tests/data/inputs/water_gamma/POSCAR
tests/data/inputs/water_gamma/POTCAR
tests/data/inputs/water_optimization/INCAR
tests/data/inputs/water_optimization/KPOINTS
tests/data/inputs/water_optimization/POSCAR
tests/data/inputs/water_optimization/POTCAR
tests/data/pilot/README.md
tests/data/pilot/expected.json
tests/data/pilot/frags_subset.json
tests/data/pilot/r2_cell/INCAR
tests/data/pilot/r2_cell/OUTCAR.gz
tests/data/pilot/r2_cell/POSCAR
tests/data/pilot/r2_cell/dftd4.json
tests/data/pilot/r2_cell/order.txt
tests/data/pilot/r2_cell/vasprun.xml.gz
tests/data/pilot/r2_d00_18/INCAR
tests/data/pilot/r2_d00_18/OUTCAR.gz
tests/data/pilot/r2_d00_18/POSCAR
tests/data/pilot/r2_d00_18/dftd4.json
tests/data/pilot/r2_d00_18/order.txt
tests/data/pilot/r2_d00_18/vasprun.xml.gz
tests/data/pilot/r2_m00/INCAR
tests/data/pilot/r2_m00/OUTCAR.gz
tests/data/pilot/r2_m00/POSCAR
tests/data/pilot/r2_m00/dftd4.json
tests/data/pilot/r2_m00/order.txt
tests/data/pilot/r2_m00/vasprun.xml.gz
tests/data/potcars/F.POTCAR
tests/data/potcars/H.POTCAR
tests/data/potcars/Li_sv.POTCAR
tests/data/potcars/O.POTCAR
tests/data/potcars/Si.POTCAR
vasp_step/__init__.py
vasp_step/__main__.py
vasp_step/_version.py
vasp_step/batch.py
vasp_step/energy.py
vasp_step/energy_parameters.py
vasp_step/energy_step.py
vasp_step/grid.py
vasp_step/inputs.py
vasp_step/installer.py
vasp_step/metadata.py
vasp_step/optimization.py
vasp_step/optimization_parameters.py
vasp_step/optimization_step.py
vasp_step/potentials.py
vasp_step/resolver.py
vasp_step/tk_energy.py
vasp_step/tk_optimization.py
vasp_step/tk_vasp.py
vasp_step/vasp.py
vasp_step/vasp_step.py
vasp_step.egg-info/PKG-INFO
vasp_step.egg-info/SOURCES.txt
vasp_step.egg-info/dependency_links.txt
vasp_step.egg-info/entry_points.txt
vasp_step.egg-info/requires.txt
vasp_step.egg-info/top_level.txt
vasp_step.egg-info/zip-safe
vasp_step/data/configuration.txt
vasp_step/data/element_energies.csv
vasp_step/data/properties.csv
vasp_step/data/references.bib
vasp_step/data/vasp.ini