MANIFEST.in
README.md
setup.json
setup.py
aiida_castep/__init__.py
aiida_castep/_version.py
aiida_castep/common.py
aiida_castep.egg-info/PKG-INFO
aiida_castep.egg-info/SOURCES.txt
aiida_castep.egg-info/dependency_links.txt
aiida_castep.egg-info/entry_points.txt
aiida_castep.egg-info/requires.txt
aiida_castep.egg-info/top_level.txt
aiida_castep/calculations/__init__.py
aiida_castep/calculations/castep.py
aiida_castep/calculations/datastructure.py
aiida_castep/calculations/inpgen.py
aiida_castep/calculations/tools.py
aiida_castep/calculations/utils.py
aiida_castep/calculations/helper/__init__.py
aiida_castep/calculations/helper/castep_help_info_18.1.json
aiida_castep/calculations/helper/generate.py
aiida_castep/cmdline/__init__.py
aiida_castep/cmdline/helper_cmd.py
aiida_castep/cmdline/otfg_cmd.py
aiida_castep/data/__init__.py
aiida_castep/data/otfg.py
aiida_castep/data/usp.py
aiida_castep/data/utils.py
aiida_castep/parsers/__init__.py
aiida_castep/parsers/castep.py
aiida_castep/parsers/raw_parser.py
aiida_castep/parsers/test_marcher.py
aiida_castep/parsers/utils.py
aiida_castep/tests/__init__.py
aiida_castep/tests/conftest.py
aiida_castep/tests/test_data.py
aiida_castep/tests/test_datastructure.py
aiida_castep/tests/test_helper.py
aiida_castep/tests/test_parser.py
aiida_castep/tests/test_utils.py
aiida_castep/tests/utils.py
aiida_castep/tests/data/registry.json
aiida_castep/tests/data/H2-geom/aiida.castep
aiida_castep/tests/data/H2-geom/aiida.cell
aiida_castep/tests/data/H2-geom/aiida.geom
aiida_castep/tests/data/H2-geom/aiida.param
aiida_castep/tests/data/N2-md/aiida.castep
aiida_castep/tests/data/N2-md/aiida.cell
aiida_castep/tests/data/N2-md/aiida.md
aiida_castep/tests/data/N2-md/aiida.param
aiida_castep/tests/data/O2-geom-spin/aiida.bands
aiida_castep/tests/data/O2-geom-spin/aiida.castep
aiida_castep/tests/data/O2-geom-spin/aiida.cell
aiida_castep/tests/data/O2-geom-spin/aiida.geom
aiida_castep/tests/data/O2-geom-spin/aiida.param
aiida_castep/tests/data/Si-geom-stress/aiida.bands
aiida_castep/tests/data/Si-geom-stress/aiida.castep
aiida_castep/tests/data/Si-geom-stress/aiida.cell
aiida_castep/tests/data/Si-geom-stress/aiida.geom
aiida_castep/tests/data/Si-geom-stress/aiida.param
aiida_castep/tests/data/Si-quickstart/aiida.bands
aiida_castep/tests/data/Si-quickstart/aiida.castep
aiida_castep/tests/data/Si-quickstart/aiida.cell
aiida_castep/tests/data/Si-quickstart/aiida.den_fmt
aiida_castep/tests/data/Si-quickstart/aiida.param
aiida_castep/tests/data/Si-quickstart-2/aiida.bands
aiida_castep/tests/data/Si-quickstart-2/aiida.castep
aiida_castep/tests/data/Si-quickstart-2/aiida.cell
aiida_castep/tests/data/Si-quickstart-2/aiida.den_fmt
aiida_castep/tests/data/Si-quickstart-2/aiida.param
aiida_castep/tests/dbtests/__init__.py
aiida_castep/tests/dbtests/conftest.py
aiida_castep/tests/dbtests/dbtestcalculation.py
aiida_castep/tests/dbtests/fixture.py
aiida_castep/tests/dbtests/test_calcjob.py
aiida_castep/tests/dbtests/test_data_db.py
aiida_castep/tests/dbtests/test_data_db_migrated.py
aiida_castep/tests/dbtests/test_new_fixture.py
aiida_castep/tests/dbtests/test_parser.py
aiida_castep/tests/dbtests/test_tools.py
aiida_castep/utils/__init__.py
aiida_castep/utils/mock.py
aiida_castep/workflows/__init__.py
aiida_castep/workflows/bands.py
aiida_castep/workflows/base.py
aiida_castep/workflows/common.py
aiida_castep/workflows/relax.py