LICENSE.txt
MANIFEST.in
README.md
pyproject.toml
setup.json
setup.py
aiida_quantumespresso/__init__.py
aiida_quantumespresso.egg-info/PKG-INFO
aiida_quantumespresso.egg-info/SOURCES.txt
aiida_quantumespresso.egg-info/dependency_links.txt
aiida_quantumespresso.egg-info/entry_points.txt
aiida_quantumespresso.egg-info/requires.txt
aiida_quantumespresso.egg-info/top_level.txt
aiida_quantumespresso/calculations/__init__.py
aiida_quantumespresso/calculations/base.py
aiida_quantumespresso/calculations/cp.py
aiida_quantumespresso/calculations/dos.py
aiida_quantumespresso/calculations/epw.py
aiida_quantumespresso/calculations/matdyn.py
aiida_quantumespresso/calculations/namelists.py
aiida_quantumespresso/calculations/neb.py
aiida_quantumespresso/calculations/ph.py
aiida_quantumespresso/calculations/pp.py
aiida_quantumespresso/calculations/projwfc.py
aiida_quantumespresso/calculations/pw.py
aiida_quantumespresso/calculations/pw2gw.py
aiida_quantumespresso/calculations/pw2wannier90.py
aiida_quantumespresso/calculations/pwimmigrant.py
aiida_quantumespresso/calculations/q2r.py
aiida_quantumespresso/calculations/functions/__init__.py
aiida_quantumespresso/calculations/functions/create_kpoints_from_distance.py
aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py
aiida_quantumespresso/calculations/helpers/__init__.py
aiida_quantumespresso/cli/__init__.py
aiida_quantumespresso/cli/calculations/__init__.py
aiida_quantumespresso/cli/calculations/cp.py
aiida_quantumespresso/cli/calculations/dos.py
aiida_quantumespresso/cli/calculations/epw.py
aiida_quantumespresso/cli/calculations/matdyn.py
aiida_quantumespresso/cli/calculations/neb.py
aiida_quantumespresso/cli/calculations/ph.py
aiida_quantumespresso/cli/calculations/pp.py
aiida_quantumespresso/cli/calculations/projwfc.py
aiida_quantumespresso/cli/calculations/pw.py
aiida_quantumespresso/cli/calculations/pw2wannier90.py
aiida_quantumespresso/cli/calculations/q2r.py
aiida_quantumespresso/cli/data/__init__.py
aiida_quantumespresso/cli/data/structure.py
aiida_quantumespresso/cli/utils/__init__.py
aiida_quantumespresso/cli/utils/defaults.py
aiida_quantumespresso/cli/utils/display.py
aiida_quantumespresso/cli/utils/launch.py
aiida_quantumespresso/cli/utils/options.py
aiida_quantumespresso/cli/utils/validate.py
aiida_quantumespresso/cli/workflows/__init__.py
aiida_quantumespresso/cli/workflows/matdyn/__init__.py
aiida_quantumespresso/cli/workflows/matdyn/base.py
aiida_quantumespresso/cli/workflows/ph/__init__.py
aiida_quantumespresso/cli/workflows/ph/base.py
aiida_quantumespresso/cli/workflows/pw/__init__.py
aiida_quantumespresso/cli/workflows/pw/band_structure.py
aiida_quantumespresso/cli/workflows/pw/bands.py
aiida_quantumespresso/cli/workflows/pw/base.py
aiida_quantumespresso/cli/workflows/pw/relax.py
aiida_quantumespresso/cli/workflows/q2r/__init__.py
aiida_quantumespresso/cli/workflows/q2r/base.py
aiida_quantumespresso/common/__init__.py
aiida_quantumespresso/common/types.py
aiida_quantumespresso/data/__init__.py
aiida_quantumespresso/data/force_constants.py
aiida_quantumespresso/parsers/__init__.py
aiida_quantumespresso/parsers/base.py
aiida_quantumespresso/parsers/cp.py
aiida_quantumespresso/parsers/dos.py
aiida_quantumespresso/parsers/matdyn.py
aiida_quantumespresso/parsers/neb.py
aiida_quantumespresso/parsers/ph.py
aiida_quantumespresso/parsers/pp.py
aiida_quantumespresso/parsers/projwfc.py
aiida_quantumespresso/parsers/pw.py
aiida_quantumespresso/parsers/pw2gw.py
aiida_quantumespresso/parsers/pw2wannier90.py
aiida_quantumespresso/parsers/q2r.py
aiida_quantumespresso/parsers/parse_raw/__init__.py
aiida_quantumespresso/parsers/parse_raw/base.py
aiida_quantumespresso/parsers/parse_raw/cp.py
aiida_quantumespresso/parsers/parse_raw/neb.py
aiida_quantumespresso/parsers/parse_raw/ph.py
aiida_quantumespresso/parsers/parse_raw/pw.py
aiida_quantumespresso/parsers/parse_raw/pw2gw.py
aiida_quantumespresso/parsers/parse_xml/__init__.py
aiida_quantumespresso/parsers/parse_xml/exceptions.py
aiida_quantumespresso/parsers/parse_xml/legacy.py
aiida_quantumespresso/parsers/parse_xml/parse.py
aiida_quantumespresso/parsers/parse_xml/versions.py
aiida_quantumespresso/parsers/parse_xml/cp/__init__.py
aiida_quantumespresso/parsers/parse_xml/cp/legacy.py
aiida_quantumespresso/parsers/parse_xml/pw/__init__.py
aiida_quantumespresso/parsers/parse_xml/pw/legacy.py
aiida_quantumespresso/parsers/parse_xml/pw/parse.py
aiida_quantumespresso/parsers/parse_xml/schemas/qes-1.0.xsd
aiida_quantumespresso/parsers/parse_xml/schemas/qes_190304.xsd
aiida_quantumespresso/parsers/parse_xml/schemas/qes_191206.xsd
aiida_quantumespresso/parsers/parse_xml/schemas/qes_200420.xsd
aiida_quantumespresso/tools/__init__.py
aiida_quantumespresso/tools/base.py
aiida_quantumespresso/tools/cpinputparser.py
aiida_quantumespresso/tools/pwinputparser.py
aiida_quantumespresso/tools/calculations/__init__.py
aiida_quantumespresso/tools/calculations/pw.py
aiida_quantumespresso/tools/data/__init__.py
aiida_quantumespresso/tools/data/orbital/__init__.py
aiida_quantumespresso/tools/data/orbital/noncollinearhydrogen.py
aiida_quantumespresso/tools/data/orbital/spinorbithydrogen.py
aiida_quantumespresso/tools/dbexporters/__init__.py
aiida_quantumespresso/tools/dbexporters/tcod_plugins/__init__.py
aiida_quantumespresso/tools/dbexporters/tcod_plugins/cp.py
aiida_quantumespresso/tools/dbexporters/tcod_plugins/pw.py
aiida_quantumespresso/utils/__init__.py
aiida_quantumespresso/utils/bands.py
aiida_quantumespresso/utils/convert.py
aiida_quantumespresso/utils/linalg.py
aiida_quantumespresso/utils/mapping.py
aiida_quantumespresso/utils/pseudopotential.py
aiida_quantumespresso/utils/resources.py
aiida_quantumespresso/utils/restart.py
aiida_quantumespresso/utils/defaults/__init__.py
aiida_quantumespresso/utils/defaults/calculation/__init__.py
aiida_quantumespresso/utils/protocols/__init__.py
aiida_quantumespresso/utils/protocols/pw.py
aiida_quantumespresso/utils/protocols/sssp_efficiency_1.0.json
aiida_quantumespresso/utils/protocols/sssp_efficiency_1.1.json
aiida_quantumespresso/utils/protocols/sssp_precision_1.0.json
aiida_quantumespresso/utils/protocols/sssp_precision_1.1.json
aiida_quantumespresso/utils/validation/__init__.py
aiida_quantumespresso/utils/validation/trajectory.py
aiida_quantumespresso/workflows/__init__.py
aiida_quantumespresso/workflows/functions/__init__.py
aiida_quantumespresso/workflows/functions/create_kpoints_from_distance.py
aiida_quantumespresso/workflows/functions/seekpath_structure_analysis.py
aiida_quantumespresso/workflows/matdyn/__init__.py
aiida_quantumespresso/workflows/matdyn/base.py
aiida_quantumespresso/workflows/ph/__init__.py
aiida_quantumespresso/workflows/ph/base.py
aiida_quantumespresso/workflows/protocols/__init__.py
aiida_quantumespresso/workflows/protocols/magnetization.yaml
aiida_quantumespresso/workflows/protocols/utils.py
aiida_quantumespresso/workflows/protocols/pw/bands.yaml
aiida_quantumespresso/workflows/protocols/pw/base.yaml
aiida_quantumespresso/workflows/protocols/pw/relax.yaml
aiida_quantumespresso/workflows/pw/__init__.py
aiida_quantumespresso/workflows/pw/band_structure.py
aiida_quantumespresso/workflows/pw/bands.py
aiida_quantumespresso/workflows/pw/base.py
aiida_quantumespresso/workflows/pw/relax.py
aiida_quantumespresso/workflows/q2r/__init__.py
aiida_quantumespresso/workflows/q2r/base.py
tests/__init__.py
tests/conftest.py
tests/calculations/__init__.py
tests/calculations/test_autoinvalidate_cache.py
tests/calculations/test_cp.py
tests/calculations/test_epw.py
tests/calculations/test_helpers.py
tests/calculations/test_matdyn.py
tests/calculations/test_ph.py
tests/calculations/test_pp.py
tests/calculations/test_pw.py
tests/calculations/test_pw2gw.py
tests/cli/__init__.py
tests/cli/conftest.py
tests/cli/test_commands.py
tests/cli/calculations/__init__.py
tests/cli/calculations/test_cp.py
tests/cli/calculations/test_dos.py
tests/cli/calculations/test_epw.py
tests/cli/calculations/test_matdyn.py
tests/cli/calculations/test_neb.py
tests/cli/calculations/test_ph.py
tests/cli/calculations/test_pp.py
tests/cli/calculations/test_projwfc.py
tests/cli/calculations/test_pw.py
tests/cli/calculations/test_pw2wannier90.py
tests/cli/calculations/test_q2r.py
tests/cli/workflows/__init__.py
tests/cli/workflows/test_matdyn.py
tests/cli/workflows/test_ph.py
tests/cli/workflows/test_q2r.py
tests/parsers/__init__.py
tests/parsers/test_cp.py
tests/parsers/test_dos.py
tests/parsers/test_matdyn.py
tests/parsers/test_neb.py
tests/parsers/test_ph.py
tests/parsers/test_pp.py
tests/parsers/test_projwfc.py
tests/parsers/test_pw.py
tests/parsers/test_pw2gw.py
tests/parsers/test_pw2wannier90.py
tests/parsers/test_q2r.py
tests/tools/__init__.py
tests/tools/test_immigrate.py
tests/tools/calculations/__init__.py
tests/tools/calculations/test_pw.py
tests/utils/__init__.py
tests/utils/test_bands.py
tests/utils/test_convert.py
tests/utils/test_restart.py
tests/workflows/__init__.py
tests/workflows/matdyn/__init__.py
tests/workflows/matdyn/test_base.py
tests/workflows/ph/__init__.py
tests/workflows/ph/test_base.py
tests/workflows/protocols/__init__.py
tests/workflows/protocols/test_utils.py
tests/workflows/protocols/pw/__init__.py
tests/workflows/protocols/pw/test_bands.py
tests/workflows/protocols/pw/test_base.py
tests/workflows/protocols/pw/test_relax.py
tests/workflows/pw/__init__.py
tests/workflows/pw/test_base.py
tests/workflows/q2r/__init__.py
tests/workflows/q2r/test_base.py
utils/__init__.py
utils/validate_version_number.py