MANIFEST.in
README.md
setup.json
setup.py
BigDFT/AiidaCalculator.py
BigDFT/Atoms.py
BigDFT/BZ.py
BigDFT/BabelInterop.py
BigDFT/BioQM.py
BigDFT/Calculators.py
BigDFT/Datasets.py
BigDFT/DoS.py
BigDFT/Fragments.py
BigDFT/IO.py
BigDFT/InputActions.py
BigDFT/Inputfiles.py
BigDFT/LRTDDFT.py
BigDFT/Logfiles.py
BigDFT/PointParticles.py
BigDFT/PostProcessing.py
BigDFT/Spillage.py
BigDFT/Stats.py
BigDFT/Systems.py
BigDFT/UnitCells.py
BigDFT/Visualization.py
BigDFT/__init__.py
BigDFT/check_examples.py
BigDFT/wahba.py
BigDFT/Database/Molecules.py
BigDFT/Database/__init__.py
BigDFT/Interop/ASEInterop.py
BigDFT/Interop/BabelInterop.py
BigDFT/Interop/OpenMMInterop.py
BigDFT/Interop/PSI4Interop.py
BigDFT/Interop/PolarisInterop.py
BigDFT/Interop/XTBInterop.py
BigDFT/Interop/__init__.py
BigDFT/scripts/DeltaTest.py
BigDFT/scripts/InputGenerator.py
BigDFT/scripts/__init__.py
BigDFT/scripts/psppar/__init__.py
BigDFT/scripts/psppar/psppar.Ag
BigDFT/scripts/psppar/psppar.Al
BigDFT/scripts/psppar/psppar.B
BigDFT/scripts/psppar/psppar.Be
BigDFT/scripts/psppar/psppar.C
BigDFT/scripts/psppar/psppar.Ca
BigDFT/scripts/psppar/psppar.Cd
BigDFT/scripts/psppar/psppar.Cl
BigDFT/scripts/psppar/psppar.F
BigDFT/scripts/psppar/psppar.H
BigDFT/scripts/psppar/psppar.He
BigDFT/scripts/psppar/psppar.K
BigDFT/scripts/psppar/psppar.Li
BigDFT/scripts/psppar/psppar.Mg
BigDFT/scripts/psppar/psppar.Mo
BigDFT/scripts/psppar/psppar.N
BigDFT/scripts/psppar/psppar.Nb
BigDFT/scripts/psppar/psppar.Ne
BigDFT/scripts/psppar/psppar.O
BigDFT/scripts/psppar/psppar.P
BigDFT/scripts/psppar/psppar.Pd
BigDFT/scripts/psppar/psppar.Rh
BigDFT/scripts/psppar/psppar.Ru
BigDFT/scripts/psppar/psppar.Sc
BigDFT/scripts/psppar/psppar.Si
BigDFT/scripts/psppar/psppar.Sr
BigDFT/scripts/psppar/psppar.Tc
BigDFT/scripts/psppar/psppar.Ti
BigDFT/scripts/psppar/psppar.V
BigDFT/scripts/psppar/psppar.Y
BigDFT/scripts/psppar/psppar.Zr
aiida_bigdft/__init__.py
aiida_bigdft/cli.py
aiida_bigdft/helpers.py
aiida_bigdft/parsers.py
aiida_bigdft.egg-info/PKG-INFO
aiida_bigdft.egg-info/SOURCES.txt
aiida_bigdft.egg-info/dependency_links.txt
aiida_bigdft.egg-info/entry_points.txt
aiida_bigdft.egg-info/requires.txt
aiida_bigdft.egg-info/top_level.txt
aiida_bigdft/calculations/__init__.py
aiida_bigdft/calculations/bigdft.py
aiida_bigdft/calculations/postscript.py
aiida_bigdft/data/__init__.py
aiida_bigdft/tests/__init__.py
aiida_bigdft/tests/test_calculations.py
aiida_bigdft/tests/test_cli.py
aiida_bigdft/tests/input_files/__init__.py
aiida_bigdft/workflows/__init__.py
aiida_bigdft/workflows/base.py
aiida_bigdft/workflows/relax.py
futile/Figures.py
futile/Inputvars.py
futile/Time.py
futile/Utils.py
futile/YamlArgparse.py
futile/YamlIO.py
futile/__init__.py