MANIFEST.in
README.md
setup.json
setup.py
aiida_crystal_dft/__init__.py
aiida_crystal_dft.egg-info/PKG-INFO
aiida_crystal_dft.egg-info/SOURCES.txt
aiida_crystal_dft.egg-info/dependency_links.txt
aiida_crystal_dft.egg-info/entry_points.txt
aiida_crystal_dft.egg-info/requires.txt
aiida_crystal_dft.egg-info/top_level.txt
aiida_crystal_dft/calculations/__init__.py
aiida_crystal_dft/calculations/common.py
aiida_crystal_dft/calculations/parallel.py
aiida_crystal_dft/calculations/properties.py
aiida_crystal_dft/calculations/serial.py
aiida_crystal_dft/calculations/tests/__init__.py
aiida_crystal_dft/calculations/tests/test_crystal_calc.py
aiida_crystal_dft/calculations/tests/test_properties_calc.py
aiida_crystal_dft/cli/__init__.py
aiida_crystal_dft/cli/basis.py
aiida_crystal_dft/cli/options.py
aiida_crystal_dft/cli/tests/__init__.py
aiida_crystal_dft/cli/tests/test_cmnds.py
aiida_crystal_dft/data/__init__.py
aiida_crystal_dft/data/basis.py
aiida_crystal_dft/data/basis_family.py
aiida_crystal_dft/data/tests/__init__.py
aiida_crystal_dft/data/tests/test_basis.py
aiida_crystal_dft/data/tests/test_basis_family.py
aiida_crystal_dft/io/__init__.py
aiida_crystal_dft/io/basis.py
aiida_crystal_dft/io/d12.py
aiida_crystal_dft/io/d12_write.py
aiida_crystal_dft/io/d3.py
aiida_crystal_dft/io/f25.py
aiida_crystal_dft/io/f34.py
aiida_crystal_dft/io/f9.py
aiida_crystal_dft/io/parsers.py
aiida_crystal_dft/io/pycrystal/__init__.py
aiida_crystal_dft/io/pycrystal/out.py
aiida_crystal_dft/io/tests/__init__.py
aiida_crystal_dft/io/tests/test_d12_write.py
aiida_crystal_dft/io/tests/test_d3.py
aiida_crystal_dft/io/tests/test_f25.py
aiida_crystal_dft/io/tests/test_f34.py
aiida_crystal_dft/io/tests/test_f9.py
aiida_crystal_dft/io/tests/test_out_pycrystal.py
aiida_crystal_dft/io/tests/test_parsers.py
aiida_crystal_dft/parsers/__init__.py
aiida_crystal_dft/parsers/cry_pycrystal.py
aiida_crystal_dft/parsers/properties.py
aiida_crystal_dft/parsers/tests/__init__.py
aiida_crystal_dft/parsers/tests/test_crystal.py
aiida_crystal_dft/parsers/tests/test_properties.py
aiida_crystal_dft/tests/__init__.py
aiida_crystal_dft/tests/utils.py
aiida_crystal_dft/tests/fixtures/__init__.py
aiida_crystal_dft/tests/fixtures/basis.py
aiida_crystal_dft/tests/fixtures/calculations.py
aiida_crystal_dft/tests/fixtures/code.py
aiida_crystal_dft/utils/__init__.py
aiida_crystal_dft/utils/dos.py
aiida_crystal_dft/utils/electrons.py
aiida_crystal_dft/utils/geometry.py
aiida_crystal_dft/utils/keywords.py
aiida_crystal_dft/utils/kpoints.py
aiida_crystal_dft/utils/tests/__init__.py
aiida_crystal_dft/utils/tests/test_dos.py
aiida_crystal_dft/utils/tests/test_electrons.py
aiida_crystal_dft/utils/tests/test_geometry.py
aiida_crystal_dft/utils/tests/test_kpoints.py
aiida_crystal_dft/validation/__init__.py
aiida_crystal_dft/validation/tests/__init__.py
aiida_crystal_dft/validation/tests/test_schema_d12.py
aiida_crystal_dft/validation/tests/test_schema_d3.py
aiida_crystal_dft/workflows/__init__.py
aiida_crystal_dft/workflows/base.py
aiida_crystal_dft/workflows/runcry.py
aiida_crystal_dft/workflows/tests/__init__.py
aiida_crystal_dft/workflows/tests/test_base.py
aiida_crystal_dft/workflows/tests/test_runcry.py
examples/__init__.py
examples/test_MgO_MPDS.py
examples/test_MgO_bands.py
examples/test_MgO_props_WC.py
examples/test_MgO_runcry_WC.py