aiida-quantumespresso

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3.5.2 aiida_quantumespresso-3.5.2-py3-none-any.whl

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Project: aiida-quantumespresso
Version: 3.5.2
Filename: aiida_quantumespresso-3.5.2-py3-none-any.whl
Download: [link]
Size: 729272
MD5: be26cbb20792fb2e582a4bb6c546dda3
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Uploaded: 2022-01-31 20:15:09 +0000

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METADATA

Metadata-Version: 2.1
Name: aiida-quantumespresso
Version: 3.5.2
Summary: The official AiiDA plugin for Quantum ESPRESSO
Author-Email: The AiiDA team <developers[at]aiida.net>
Project-Url: Documentation, https://aiida-quantumespresso.readthedocs.io
Project-Url: Home, https://github.com/aiidateam/aiida-quantumespresso
Project-Url: Source, https://github.com/aiidateam/aiida-quantumespresso
Keywords: aiida,workflows
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Requires-Python: >=3.6
Requires-Dist: psycopg2-binary (<2.9)
Requires-Dist: aiida_core[atomic_tools] (>=1.4.4,~=1.4)
Requires-Dist: aiida-pseudo (~=0.6.1)
Requires-Dist: jsonschema
Requires-Dist: packaging
Requires-Dist: qe-tools (~=2.0rc1)
Requires-Dist: xmlschema (>=1.2.5,~=1.2)
Requires-Dist: numpy
Requires-Dist: importlib_resources
Requires-Dist: Sphinx; extra == "docs"
Requires-Dist: docutils; extra == "docs"
Requires-Dist: sphinx-copybutton (~=0.3.0); extra == "docs"
Requires-Dist: sphinx-book-theme (~=0.1.0); extra == "docs"
Requires-Dist: sphinx-click (~=2.7.1); extra == "docs"
Requires-Dist: pre-commit (~=2.17); extra == "pre-commit"
Requires-Dist: pylint (~=2.12.2); extra == "pre-commit"
Requires-Dist: pylint-aiida (~=0.1.1); extra == "pre-commit"
Requires-Dist: toml; extra == "pre-commit"
Requires-Dist: aiida-tcod; extra == "tcod"
Requires-Dist: pgtest (~=1.3); extra == "tests"
Requires-Dist: pytest (~=6.0); extra == "tests"
Requires-Dist: pytest-regressions (~=1.0); extra == "tests"
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: tcod
Provides-Extra: tests
Description-Content-Type: text/markdown
[Description omitted; length: 23776 characters]

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entry_points.txt

quantumespresso.cp = aiida_quantumespresso.calculations.cp:CpCalculation
quantumespresso.create_kpoints_from_distance = aiida_quantumespresso.calculations.functions.create_kpoints_from_distance:create_kpoints_from_distance
quantumespresso.dos = aiida_quantumespresso.calculations.dos:DosCalculation
quantumespresso.epw = aiida_quantumespresso.calculations.epw:EpwCalculation
quantumespresso.matdyn = aiida_quantumespresso.calculations.matdyn:MatdynCalculation
quantumespresso.namelists = aiida_quantumespresso.calculations.namelists:NamelistsCalculation
quantumespresso.neb = aiida_quantumespresso.calculations.neb:NebCalculation
quantumespresso.ph = aiida_quantumespresso.calculations.ph:PhCalculation
quantumespresso.pp = aiida_quantumespresso.calculations.pp:PpCalculation
quantumespresso.projwfc = aiida_quantumespresso.calculations.projwfc:ProjwfcCalculation
quantumespresso.pw = aiida_quantumespresso.calculations.pw:PwCalculation
quantumespresso.pw2gw = aiida_quantumespresso.calculations.pw2gw:Pw2gwCalculation
quantumespresso.pw2wannier90 = aiida_quantumespresso.calculations.pw2wannier90:Pw2wannier90Calculation
quantumespresso.pwimmigrant = aiida_quantumespresso.calculations.pwimmigrant:PwimmigrantCalculation
quantumespresso.q2r = aiida_quantumespresso.calculations.q2r:Q2rCalculation
quantumespresso.seekpath_structure_analysis = aiida_quantumespresso.calculations.functions.seekpath_structure_analysis:seekpath_structure_analysis
quantumespresso.force_constants = aiida_quantumespresso.data.force_constants:ForceConstantsData
quantumespresso.cp = aiida_quantumespresso.parsers.cp:CpParser
quantumespresso.dos = aiida_quantumespresso.parsers.dos:DosParser
quantumespresso.matdyn = aiida_quantumespresso.parsers.matdyn:MatdynParser
quantumespresso.neb = aiida_quantumespresso.parsers.neb:NebParser
quantumespresso.ph = aiida_quantumespresso.parsers.ph:PhParser
quantumespresso.pp = aiida_quantumespresso.parsers.pp:PpParser
quantumespresso.projwfc = aiida_quantumespresso.parsers.projwfc:ProjwfcParser
quantumespresso.pw = aiida_quantumespresso.parsers.pw:PwParser
quantumespresso.pw2gw = aiida_quantumespresso.parsers.pw2gw:Pw2gwParser
quantumespresso.pw2wannier90 = aiida_quantumespresso.parsers.pw2wannier90:Pw2wannier90Parser
quantumespresso.q2r = aiida_quantumespresso.parsers.q2r:Q2rParser
quantumespresso.pw = aiida_quantumespresso.tools.calculations.pw:PwCalculationTools
noncollinearhydrogen = aiida_quantumespresso.tools.data.orbital.noncollinearhydrogen:NoncollinearHydrogenOrbital
spinorbithydrogen = aiida_quantumespresso.tools.data.orbital.spinorbithydrogen:SpinorbitHydrogenOrbital
quantumespresso.cp = aiida_quantumespresso.tools.dbexporters.tcod_plugins.cp:CpTcodtranslator
quantumespresso.pw = aiida_quantumespresso.tools.dbexporters.tcod_plugins.pw:PwTcodtranslator
quantumespresso.matdyn.base = aiida_quantumespresso.workflows.matdyn.base:MatdynBaseWorkChain
quantumespresso.pdos = aiida_quantumespresso.workflows.pdos:PdosWorkChain
quantumespresso.ph.base = aiida_quantumespresso.workflows.ph.base:PhBaseWorkChain
quantumespresso.pw.band_structure = aiida_quantumespresso.workflows.pw.band_structure:PwBandStructureWorkChain
quantumespresso.pw.bands = aiida_quantumespresso.workflows.pw.bands:PwBandsWorkChain
quantumespresso.pw.base = aiida_quantumespresso.workflows.pw.base:PwBaseWorkChain
quantumespresso.pw.relax = aiida_quantumespresso.workflows.pw.relax:PwRelaxWorkChain
quantumespresso.q2r.base = aiida_quantumespresso.workflows.q2r.base:Q2rBaseWorkChain
aiida-quantumespresso = aiida_quantumespresso.cli:cmd_root