LICENSE
MANIFEST.in
NOTICE.md
README.md
pyproject.toml
requirements/heat.txt
tests/test_charges.py
tests/test_examples.py
tests/test_heat_flux_cell_check.py
tests/test_incar_parsing.py
tests/test_io_poscar.py
tests/test_ivdw_dispersion.py
tests/test_mace_heat_flux_smoke.py
tests/test_mace_unfolded_regression.py
tests/test_md_reproducibility.py
tests/test_md_temperature_ramp.py
tests/test_ml_heat_io.py
tests/test_neb_spring_validation.py
tests/test_packaging_metadata.py
tests/test_phonon_force_constants.py
tests/test_solvation.py
vasp_mace/__init__.py
vasp_mace/charges.py
vasp_mace/cli.py
vasp_mace/elasticity.py
vasp_mace/incar.py
vasp_mace/io_outcar.py
vasp_mace/io_poscar.py
vasp_mace/io_vasp.py
vasp_mace/io_xml.py
vasp_mace/logging_utils.py
vasp_mace/mace_loader.py
vasp_mace/md.py
vasp_mace/neb.py
vasp_mace/phonons.py
vasp_mace/relax.py
vasp_mace/solvation.py
vasp_mace/types_.py
vasp_mace.egg-info/PKG-INFO
vasp_mace.egg-info/SOURCES.txt
vasp_mace.egg-info/dependency_links.txt
vasp_mace.egg-info/entry_points.txt
vasp_mace.egg-info/requires.txt
vasp_mace.egg-info/top_level.txt
vasp_mace/heat/__init__.py
vasp_mace/heat/heat_flux.py
vasp_mace/heat/mace_unfolded.py
vasp_mace/heat/ml_heat.py