.gitignore
CODE_OF_CONDUCT.md
LICENSE.md
MANIFEST.in
README.md
pytest.ini
requirements.txt
setup.py
.github/.codecov.yml
.github/dependabot.yml
.github/workflows/workflow.yaml
quacc/__init__.py
quacc/_version.py
quacc.egg-info/PKG-INFO
quacc.egg-info/SOURCES.txt
quacc.egg-info/dependency_links.txt
quacc.egg-info/not-zip-safe
quacc.egg-info/requires.txt
quacc.egg-info/top_level.txt
quacc/calculators/__init__.py
quacc/calculators/vasp.py
quacc/calculators/vasp_utils.py
quacc/custodian/__init__.py
quacc/custodian/vasp.py
quacc/defaults/__init__.py
quacc/defaults/calcs/__init__.py
quacc/defaults/calcs/vasp/BaseMagmoms.yaml
quacc/defaults/calcs/vasp/BulkRelaxSet.yaml
quacc/defaults/calcs/vasp/MPMagmoms.yaml
quacc/defaults/calcs/vasp/MPScanRelaxSet.yaml
quacc/defaults/calcs/vasp/SlabRelaxSet.yaml
quacc/defaults/calcs/vasp/__init__.py
quacc/defaults/calcs/vasp/pbe54.yaml
quacc/defaults/calcs/vasp/pbe54_MP.yaml
quacc/defaults/custodian_settings/__init__.py
quacc/defaults/custodian_settings/vasp_custodian_settings.yaml
quacc/recipes/__init__.py
quacc/recipes/emt/__init__.py
quacc/recipes/emt/core.py
quacc/recipes/gaussian/__init__.py
quacc/recipes/gaussian/core.py
quacc/recipes/orca/__init__.py
quacc/recipes/orca/core.py
quacc/recipes/vasp/__init__.py
quacc/recipes/vasp/core.py
quacc/recipes/vasp/slabs.py
quacc/recipes/xtb/__init__.py
quacc/recipes/xtb/core.py
quacc/schemas/__init__.py
quacc/schemas/atoms.py
quacc/schemas/calc.py
quacc/schemas/cclib.py
quacc/schemas/vasp.py
quacc/util/__init__.py
quacc/util/atoms.py
quacc/util/basics.py
quacc/util/calc.py
quacc/util/pop_analysis.py
quacc/util/slabs.py
quacc/util/yaml.py
tests/__init__.py
tests/calculators/__init__.py
tests/calculators/vasp/OUTCAR_mag.gz
tests/calculators/vasp/OUTCAR_nomag.gz
tests/calculators/vasp/OUTCAR_nospin.gz
tests/calculators/vasp/__init__.py
tests/calculators/vasp/test_setups.yaml
tests/calculators/vasp/test_smartvasp.py
tests/custodian/__init__.py
tests/custodian/test_vasp_custodian.py
tests/recipes/__init__.py
tests/recipes/emt/__init__.py
tests/recipes/emt/test_emt_recipes.py
tests/recipes/gaussian/__init__.py
tests/recipes/gaussian/conftest.py
tests/recipes/gaussian/test_gaussian_recipes.py
tests/recipes/orca/__init__.py
tests/recipes/orca/conftest.py
tests/recipes/orca/test_orca_recipes.py
tests/recipes/vasp/__init__.py
tests/recipes/vasp/conftest.py
tests/recipes/vasp/test_vasp_recipes.py
tests/recipes/xtb/__init__.py
tests/recipes/xtb/test_xtb_recipes.py
tests/schemas/__init__.py
tests/schemas/test_atoms.py
tests/schemas/test_calc.py
tests/schemas/test_cclib.py
tests/schemas/test_vasp.py
tests/schemas/vasp_run1/CONTCAR.gz
tests/schemas/vasp_run1/DOSCAR.gz
tests/schemas/vasp_run1/EIGENVAL.gz
tests/schemas/vasp_run1/IBZKPT.gz
tests/schemas/vasp_run1/INCAR.gz
tests/schemas/vasp_run1/INCAR.orig.gz
tests/schemas/vasp_run1/KPOINTS.gz
tests/schemas/vasp_run1/KPOINTS.orig.gz
tests/schemas/vasp_run1/OSZICAR.gz
tests/schemas/vasp_run1/OUTCAR.gz
tests/schemas/vasp_run1/PCDAT.gz
tests/schemas/vasp_run1/POSCAR.gz
tests/schemas/vasp_run1/POSCAR.orig.gz
tests/schemas/vasp_run1/REPORT.gz
tests/schemas/vasp_run1/XDATCAR.gz
tests/schemas/vasp_run1/ase-sort.dat.gz
tests/schemas/vasp_run1/custodian.json.gz
tests/schemas/vasp_run1/std_err.txt.gz
tests/schemas/vasp_run1/vasp.out.gz
tests/schemas/vasp_run1/vasprun.xml.gz
tests/util/Zn2CuAu.cif.gz
tests/util/ZnTe.cif.gz
tests/util/__init__.py
tests/util/conftest.py
tests/util/test_atoms.py
tests/util/test_calc.py
tests/util/test_pop_analysis.py
tests/util/test_slabs.py