AUTHORS.rst
CONTRIBUTING.rst
HISTORY.rst
LICENSE
MANIFEST.in
README.rst
setup.py
asr/__init__.py
asr/__main__.py
asr/asr.py
asr/bader.py
asr/bandstructure.py
asr/berry.py
asr/borncharges.py
asr/bse.py
asr/chc.py
asr/convex_hull.py
asr/defectformation.py
asr/deformationpotentials.py
asr/dimensionality.py
asr/dos.py
asr/emasses.py
asr/exchange.py
asr/fere.py
asr/fermisurface.py
asr/formalpolarization.py
asr/gs.py
asr/gw.py
asr/hse.py
asr/infraredpolarizability.py
asr/magnetic_anisotropy.py
asr/magstate.py
asr/pdos.py
asr/phonons.py
asr/phonopy.py
asr/piezoelectrictensor.py
asr/plasmafrequency.py
asr/polarizability.py
asr/projected_bandstructure.py
asr/push.py
asr/raman.py
asr/relax.py
asr/setinfo.py
asr/stiffness.py
asr/structureinfo.py
asr/workflow.py
asr.egg-info/PKG-INFO
asr.egg-info/SOURCES.txt
asr.egg-info/dependency_links.txt
asr.egg-info/entry_points.txt
asr.egg-info/not-zip-safe
asr.egg-info/requires.txt
asr.egg-info/top_level.txt
asr/calculators/__init__.py
asr/core/__init__.py
asr/core/cli.py
asr/core/command.py
asr/core/fix_old_files.py
asr/core/material.py
asr/core/results.py
asr/core/types.py
asr/core/utils.py
asr/database/__init__.py
asr/database/app.py
asr/database/browser.py
asr/database/check.py
asr/database/clonetree.py
asr/database/duplicates.py
asr/database/fromtree.py
asr/database/key_descriptions.py
asr/database/material_fingerprint.py
asr/database/merge.py
asr/database/rmsd.py
asr/database/totree.py
asr/database/templates/__init__.py
asr/database/templates/data.html
asr/database/templates/js.html
asr/database/templates/layout.html
asr/database/templates/projects.html
asr/database/templates/row.html
asr/database/templates/search.html
asr/database/templates/style.html
asr/database/templates/table.html
asr/setup/__init__.py
asr/setup/decorate.py
asr/setup/defects.py
asr/setup/displacements.py
asr/setup/magnetize.py
asr/setup/materials.py
asr/setup/params.py
asr/setup/scanparams.py
asr/setup/strains.py
asr/setup/substitution.dat
asr/setup/symmetrize.py
asr/setup/testsystems.json
asr/test/__init__.py
asr/test/conftest.py
asr/test/fixtures.py
asr/test/materials.py
asr/test/test_bandstructure.py
asr/test/test_berry.py
asr/test/test_borncharges.py
asr/test/test_bse.py
asr/test/test_cli.py
asr/test/test_convex_hull.py
asr/test/test_core.py
asr/test/test_core_material.py
asr/test/test_core_results.py
asr/test/test_database_duplicates.py
asr/test/test_database_fromtree.py
asr/test/test_database_rmsd.py
asr/test/test_database_totree.py
asr/test/test_dimensionality.py
asr/test/test_emasses.py
asr/test/test_fixtures.py
asr/test/test_formalpolarization.py
asr/test/test_gs.py
asr/test/test_gw.py
asr/test/test_hse.py
asr/test/test_pdos.py
asr/test/test_phonons.py
asr/test/test_phonopy.py
asr/test/test_piezoelectrictensor.py
asr/test/test_plasmafrequency.py
asr/test/test_polarizability.py
asr/test/test_projected_bandstructure.py
asr/test/test_raman.py
asr/test/test_recipes.py
asr/test/test_relax.py
asr/test/test_setinfo.py
asr/test/test_setup_decorate.py
asr/test/test_setup_displacements.py
asr/test/test_setup_magnetize.py
asr/test/test_setup_materials.py
asr/test/test_setup_params.py
asr/test/test_setup_scanparams.py
asr/test/test_setup_strains.py
asr/test/test_setup_symmetrize.py
asr/test/test_stiffness.py
asr/test/acceptance/__init__.py
asr/test/acceptance/test_borncharges.py
asr/test/acceptance/test_piezoelectrictensor.py
asr/test/acceptance/test_relax.py
asr/test/mocks/__init__.py
asr/test/mocks/gpaw/__init__.py
asr/test/mocks/gpaw/berryphase.py
asr/test/mocks/gpaw/calculator.py
asr/test/mocks/gpaw/kpt_descriptor.py
asr/test/mocks/gpaw/mpi.py
asr/test/mocks/gpaw/occupations.py
asr/test/mocks/gpaw/spinorbit.py
asr/test/mocks/gpaw/symmetry.py
asr/test/mocks/gpaw/hybrids/__init__.py
asr/test/mocks/gpaw/hybrids/eigenvalues.py
asr/test/mocks/gpaw/response/__init__.py
asr/test/mocks/gpaw/response/bse.py
asr/test/mocks/gpaw/response/df.py
asr/test/mocks/gpaw/response/g0w0.py
asr/test/mocks/gpaw/utilities/__init__.py
asr/test/mocks/gpaw/utilities/dos.py
asr/test/mocks/gpaw/utilities/ibz2bz.py
asr/test/mocks/gpaw/utilities/progressbar.py
asr/test/mocks/gpaw/xc/__init__.py
asr/test/mocks/gpaw/xc/exx.py
asr/test/mocks/gpaw/xc/tools.py
asr/utils/__init__.py
asr/utils/args.py
asr/utils/calculator_utils.py
asr/utils/gpw2eigs.py
asr/utils/kpts.py
asr/utils/magnetism.py
asr/utils/refinegs.py
asr/utils/something.py
asr/utils/symmetry.py
asr/utils/utils.py
docs/Makefile
docs/conf.py
docs/index.rst
docs/_templates/autosummary/mytemplate.rst
docs/_templates/autosummary/recipetemplate.rst
docs/build/_images/berry_phases.png
docs/build/_images/born_charge.png
docs/build/_static/file.png
docs/build/_static/minus.png
docs/build/_static/plus.png
docs/src/developing.rst
docs/src/install.rst
docs/src/explanations/berry_phases.png
docs/src/explanations/born_charge.png
docs/src/explanations/explanations.rst
docs/src/explanations/formalpolarization.rst
docs/src/generated/api.rst
docs/src/generated/asr.asr.rst
docs/src/generated/asr.bader.rst
docs/src/generated/asr.bandstructure.rst
docs/src/generated/asr.berry.rst
docs/src/generated/asr.borncharges.rst
docs/src/generated/asr.bse.rst
docs/src/generated/asr.chc.rst
docs/src/generated/asr.convex_hull.rst
docs/src/generated/asr.core.cli.rst
docs/src/generated/asr.core.command.rst
docs/src/generated/asr.core.fix_old_files.rst
docs/src/generated/asr.core.material.rst
docs/src/generated/asr.core.results.rst
docs/src/generated/asr.core.types.rst
docs/src/generated/asr.core.utils.rst
docs/src/generated/asr.database.app.rst
docs/src/generated/asr.database.browser.rst
docs/src/generated/asr.database.check.rst
docs/src/generated/asr.database.clonetree.rst
docs/src/generated/asr.database.duplicates.rst
docs/src/generated/asr.database.fromtree.rst
docs/src/generated/asr.database.key_descriptions.rst
docs/src/generated/asr.database.material_fingerprint.rst
docs/src/generated/asr.database.merge.rst
docs/src/generated/asr.database.rmsd.rst
docs/src/generated/asr.database.totree.rst
docs/src/generated/asr.defectformation.rst
docs/src/generated/asr.deformationpotentials.rst
docs/src/generated/asr.dimensionality.rst
docs/src/generated/asr.dos.rst
docs/src/generated/asr.emasses.rst
docs/src/generated/asr.exchange.rst
docs/src/generated/asr.fere.rst
docs/src/generated/asr.fermisurface.rst
docs/src/generated/asr.formalpolarization.rst
docs/src/generated/asr.gs.rst
docs/src/generated/asr.gw.rst
docs/src/generated/asr.hse.rst
docs/src/generated/asr.infraredpolarizability.rst
docs/src/generated/asr.magnetic_anisotropy.rst
docs/src/generated/asr.magstate.rst
docs/src/generated/asr.pdos.rst
docs/src/generated/asr.phonons.rst
docs/src/generated/asr.phonopy.rst
docs/src/generated/asr.piezoelectrictensor.rst
docs/src/generated/asr.plasmafrequency.rst
docs/src/generated/asr.polarizability.rst
docs/src/generated/asr.projected_bandstructure.rst
docs/src/generated/asr.push.rst
docs/src/generated/asr.raman.rst
docs/src/generated/asr.relax.rst
docs/src/generated/asr.setinfo.rst
docs/src/generated/asr.setup.decorate.rst
docs/src/generated/asr.setup.defects.rst
docs/src/generated/asr.setup.displacements.rst
docs/src/generated/asr.setup.magnetize.rst
docs/src/generated/asr.setup.materials.rst
docs/src/generated/asr.setup.params.rst
docs/src/generated/asr.setup.scanparams.rst
docs/src/generated/asr.setup.strains.rst
docs/src/generated/asr.setup.symmetrize.rst
docs/src/generated/asr.stiffness.rst
docs/src/generated/asr.structureinfo.rst
docs/src/generated/asr.test.acceptance.test_borncharges.rst
docs/src/generated/asr.test.acceptance.test_piezoelectrictensor.rst
docs/src/generated/asr.test.acceptance.test_relax.rst
docs/src/generated/asr.test.conftest.rst
docs/src/generated/asr.test.fixtures.rst
docs/src/generated/asr.test.materials.rst
docs/src/generated/asr.test.mocks.gpaw.berryphase.rst
docs/src/generated/asr.test.mocks.gpaw.calculator.rst
docs/src/generated/asr.test.mocks.gpaw.hybrids.eigenvalues.rst
docs/src/generated/asr.test.mocks.gpaw.kpt_descriptor.rst
docs/src/generated/asr.test.mocks.gpaw.mpi.rst
docs/src/generated/asr.test.mocks.gpaw.occupations.rst
docs/src/generated/asr.test.mocks.gpaw.response.bse.rst
docs/src/generated/asr.test.mocks.gpaw.response.df.rst
docs/src/generated/asr.test.mocks.gpaw.response.g0w0.rst
docs/src/generated/asr.test.mocks.gpaw.spinorbit.rst
docs/src/generated/asr.test.mocks.gpaw.symmetry.rst
docs/src/generated/asr.test.mocks.gpaw.utilities.dos.rst
docs/src/generated/asr.test.mocks.gpaw.utilities.ibz2bz.rst
docs/src/generated/asr.test.mocks.gpaw.utilities.progressbar.rst
docs/src/generated/asr.test.mocks.gpaw.xc.exx.rst
docs/src/generated/asr.test.mocks.gpaw.xc.tools.rst
docs/src/generated/asr.test.test_bandstructure.rst
docs/src/generated/asr.test.test_berry.rst
docs/src/generated/asr.test.test_borncharges.rst
docs/src/generated/asr.test.test_bse.rst
docs/src/generated/asr.test.test_cli.rst
docs/src/generated/asr.test.test_convex_hull.rst
docs/src/generated/asr.test.test_core.rst
docs/src/generated/asr.test.test_core_material.rst
docs/src/generated/asr.test.test_core_results.rst
docs/src/generated/asr.test.test_database_duplicates.rst
docs/src/generated/asr.test.test_database_fromtree.rst
docs/src/generated/asr.test.test_database_rmsd.rst
docs/src/generated/asr.test.test_database_totree.rst
docs/src/generated/asr.test.test_dimensionality.rst
docs/src/generated/asr.test.test_emasses.rst
docs/src/generated/asr.test.test_fixtures.rst
docs/src/generated/asr.test.test_formalpolarization.rst
docs/src/generated/asr.test.test_gs.rst
docs/src/generated/asr.test.test_gw.rst
docs/src/generated/asr.test.test_hse.rst
docs/src/generated/asr.test.test_pdos.rst
docs/src/generated/asr.test.test_phonons.rst
docs/src/generated/asr.test.test_phonopy.rst
docs/src/generated/asr.test.test_piezoelectrictensor.rst
docs/src/generated/asr.test.test_plasmafrequency.rst
docs/src/generated/asr.test.test_polarizability.rst
docs/src/generated/asr.test.test_projected_bandstructure.rst
docs/src/generated/asr.test.test_raman.rst
docs/src/generated/asr.test.test_recipes.rst
docs/src/generated/asr.test.test_relax.rst
docs/src/generated/asr.test.test_setinfo.rst
docs/src/generated/asr.test.test_setup_decorate.rst
docs/src/generated/asr.test.test_setup_displacements.rst
docs/src/generated/asr.test.test_setup_magnetize.rst
docs/src/generated/asr.test.test_setup_materials.rst
docs/src/generated/asr.test.test_setup_params.rst
docs/src/generated/asr.test.test_setup_scanparams.rst
docs/src/generated/asr.test.test_setup_strains.rst
docs/src/generated/asr.test.test_setup_symmetrize.rst
docs/src/generated/asr.test.test_stiffness.rst
docs/src/generated/asr.workflow.rst
docs/src/generated/recipe_asr.bader.rst
docs/src/generated/recipe_asr.bandstructure.rst
docs/src/generated/recipe_asr.berry.rst
docs/src/generated/recipe_asr.borncharges.rst
docs/src/generated/recipe_asr.bse.rst
docs/src/generated/recipe_asr.chc.rst
docs/src/generated/recipe_asr.convex_hull.rst
docs/src/generated/recipe_asr.defectformation.rst
docs/src/generated/recipe_asr.deformationpotentials.rst
docs/src/generated/recipe_asr.dimensionality.rst
docs/src/generated/recipe_asr.dos.rst
docs/src/generated/recipe_asr.emasses.rst
docs/src/generated/recipe_asr.exchange.rst
docs/src/generated/recipe_asr.fere.rst
docs/src/generated/recipe_asr.fermisurface.rst
docs/src/generated/recipe_asr.formalpolarization.rst
docs/src/generated/recipe_asr.gs.rst
docs/src/generated/recipe_asr.gw.rst
docs/src/generated/recipe_asr.hse.rst
docs/src/generated/recipe_asr.infraredpolarizability.rst
docs/src/generated/recipe_asr.magnetic_anisotropy.rst
docs/src/generated/recipe_asr.magstate.rst
docs/src/generated/recipe_asr.pdos.rst
docs/src/generated/recipe_asr.phonons.rst
docs/src/generated/recipe_asr.phonopy.rst
docs/src/generated/recipe_asr.piezoelectrictensor.rst
docs/src/generated/recipe_asr.plasmafrequency.rst
docs/src/generated/recipe_asr.polarizability.rst
docs/src/generated/recipe_asr.projected_bandstructure.rst
docs/src/generated/recipe_asr.push.rst
docs/src/generated/recipe_asr.raman.rst
docs/src/generated/recipe_asr.relax.rst
docs/src/generated/recipe_asr.setinfo.rst
docs/src/generated/recipe_asr.setup.decorate.rst
docs/src/generated/recipe_asr.setup.defects.rst
docs/src/generated/recipe_asr.setup.displacements.rst
docs/src/generated/recipe_asr.setup.magnetize.rst
docs/src/generated/recipe_asr.setup.materials.rst
docs/src/generated/recipe_asr.setup.params.rst
docs/src/generated/recipe_asr.setup.scanparams.rst
docs/src/generated/recipe_asr.setup.strains.rst
docs/src/generated/recipe_asr.setup.symmetrize.rst
docs/src/generated/recipe_asr.stiffness.rst
docs/src/generated/recipe_asr.structureinfo.rst
docs/src/generated/recipe_asr.workflow.rst
docs/src/generated/recipes.rst
docs/src/howtoguides/howtoguides.rst
docs/src/tutorials/asr-run-command.rst
docs/src/tutorials/getting-started.rst
docs/src/tutorials/intro-to-testing.rst
docs/src/tutorials/setup-params.rst
docs/src/tutorials/tutorials.rst