LICENSE.md
MANIFEST.in
README.md
pyproject.toml
src/quacc/__init__.py
src/quacc/py.typed
src/quacc/settings.py
src/quacc.egg-info/PKG-INFO
src/quacc.egg-info/SOURCES.txt
src/quacc.egg-info/dependency_links.txt
src/quacc.egg-info/entry_points.txt
src/quacc.egg-info/requires.txt
src/quacc.egg-info/top_level.txt
src/quacc/_cli/__init__.py
src/quacc/_cli/quacc.py
src/quacc/atoms/__init__.py
src/quacc/atoms/core.py
src/quacc/atoms/defects.py
src/quacc/atoms/phonons.py
src/quacc/atoms/slabs.py
src/quacc/calculators/__init__.py
src/quacc/calculators/_qchem_legacy/__init__.py
src/quacc/calculators/_qchem_legacy/io.py
src/quacc/calculators/_qchem_legacy/qchem.py
src/quacc/calculators/_qchem_legacy/qchem_custodian.py
src/quacc/calculators/espresso/__init__.py
src/quacc/calculators/espresso/espresso.py
src/quacc/calculators/espresso/utils.py
src/quacc/calculators/espresso/presets/__init__.py
src/quacc/calculators/espresso/presets/esm_metal_slab_efficiency.yaml
src/quacc/calculators/espresso/presets/esm_metal_slab_precision.yaml
src/quacc/calculators/espresso/presets/esm_semiconductors_slab_efficiency.yaml
src/quacc/calculators/espresso/presets/esm_semiconductors_slab_precision.yaml
src/quacc/calculators/espresso/presets/metal_efficiency.yaml
src/quacc/calculators/espresso/presets/metal_precision.yaml
src/quacc/calculators/espresso/presets/molecule_efficiency.yaml
src/quacc/calculators/espresso/presets/semiconductors_efficiency.yaml
src/quacc/calculators/espresso/presets/semiconductors_precision.yaml
src/quacc/calculators/espresso/presets/sssp_1.3.0_pbe_efficiency.yaml
src/quacc/calculators/espresso/presets/sssp_1.3.0_pbe_precision.yaml
src/quacc/calculators/espresso/presets/tough_metal_clusters_efficiency.yaml
src/quacc/calculators/qchem/__init__.py
src/quacc/calculators/qchem/io.py
src/quacc/calculators/qchem/params.py
src/quacc/calculators/qchem/qchem.py
src/quacc/calculators/qchem/qchem_custodian.py
src/quacc/calculators/vasp/__init__.py
src/quacc/calculators/vasp/io.py
src/quacc/calculators/vasp/params.py
src/quacc/calculators/vasp/vasp.py
src/quacc/calculators/vasp/vasp_custodian.py
src/quacc/calculators/vasp/presets/BulkSet.yaml
src/quacc/calculators/vasp/presets/MPScanSet.yaml
src/quacc/calculators/vasp/presets/QMOFSet.yaml
src/quacc/calculators/vasp/presets/SlabSet.yaml
src/quacc/calculators/vasp/presets/__init__.py
src/quacc/calculators/vasp/presets/magmoms_MP.yaml
src/quacc/calculators/vasp/presets/magmoms_base.yaml
src/quacc/calculators/vasp/presets/magmoms_qmof.yaml
src/quacc/calculators/vasp/presets/setups_pbe54.yaml
src/quacc/calculators/vasp/presets/setups_pbe54_MP.yaml
src/quacc/calculators/vasp/presets/setups_qmof.yaml
src/quacc/recipes/__init__.py
src/quacc/recipes/_qchem_legacy/__init__.py
src/quacc/recipes/_qchem_legacy/_base.py
src/quacc/recipes/_qchem_legacy/core.py
src/quacc/recipes/_qchem_legacy/ts.py
src/quacc/recipes/common/__init__.py
src/quacc/recipes/common/defects.py
src/quacc/recipes/common/phonons.py
src/quacc/recipes/common/slabs.py
src/quacc/recipes/dftb/__init__.py
src/quacc/recipes/dftb/_base.py
src/quacc/recipes/dftb/core.py
src/quacc/recipes/emt/__init__.py
src/quacc/recipes/emt/core.py
src/quacc/recipes/emt/defects.py
src/quacc/recipes/emt/phonons.py
src/quacc/recipes/emt/slabs.py
src/quacc/recipes/espresso/__init__.py
src/quacc/recipes/espresso/_base.py
src/quacc/recipes/espresso/core.py
src/quacc/recipes/espresso/phonons.py
src/quacc/recipes/gaussian/__init__.py
src/quacc/recipes/gaussian/_base.py
src/quacc/recipes/gaussian/core.py
src/quacc/recipes/gulp/__init__.py
src/quacc/recipes/gulp/_base.py
src/quacc/recipes/gulp/core.py
src/quacc/recipes/lj/__init__.py
src/quacc/recipes/lj/core.py
src/quacc/recipes/mlp/__init__.py
src/quacc/recipes/mlp/_base.py
src/quacc/recipes/mlp/core.py
src/quacc/recipes/newtonnet/__init__.py
src/quacc/recipes/newtonnet/core.py
src/quacc/recipes/newtonnet/ts.py
src/quacc/recipes/orca/__init__.py
src/quacc/recipes/orca/_base.py
src/quacc/recipes/orca/core.py
src/quacc/recipes/psi4/__init__.py
src/quacc/recipes/psi4/_base.py
src/quacc/recipes/psi4/core.py
src/quacc/recipes/qchem/__init__.py
src/quacc/recipes/qchem/_base.py
src/quacc/recipes/qchem/core.py
src/quacc/recipes/qchem/ts.py
src/quacc/recipes/tblite/__init__.py
src/quacc/recipes/tblite/core.py
src/quacc/recipes/tblite/phonons.py
src/quacc/recipes/vasp/__init__.py
src/quacc/recipes/vasp/_base.py
src/quacc/recipes/vasp/core.py
src/quacc/recipes/vasp/mp.py
src/quacc/recipes/vasp/qmof.py
src/quacc/recipes/vasp/slabs.py
src/quacc/runners/__init__.py
src/quacc/runners/ase.py
src/quacc/runners/prep.py
src/quacc/runners/thermo.py
src/quacc/schemas/__init__.py
src/quacc/schemas/ase.py
src/quacc/schemas/atoms.py
src/quacc/schemas/cclib.py
src/quacc/schemas/phonons.py
src/quacc/schemas/prep.py
src/quacc/schemas/vasp.py
src/quacc/schemas/_aliases/__init__.py
src/quacc/schemas/_aliases/ase.py
src/quacc/schemas/_aliases/atoms.py
src/quacc/schemas/_aliases/cclib.py
src/quacc/schemas/_aliases/emmet.py
src/quacc/schemas/_aliases/phonons.py
src/quacc/schemas/_aliases/vasp.py
src/quacc/utils/__init__.py
src/quacc/utils/dicts.py
src/quacc/utils/files.py
src/quacc/utils/kpts.py
src/quacc/wflow_tools/__init__.py
src/quacc/wflow_tools/customizers.py
src/quacc/wflow_tools/db.py
src/quacc/wflow_tools/decorators.py