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setup.json
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{
"author": "Espen Flage-Larsen",
"author_email": "[email protected]",
"classifiers": [
"Development Status :: 5 - Production/Stable",
"Environment :: Plugins",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Programming Language :: Python :: 3.6",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Chemistry",
"Framework :: AiiDA"
],
"description": "AiiDA Plugin for running VASP calculations.",
"license": "MIT License, see LICENSE.txt file.",
"name": "aiida-vasp",
"url": "https://github.com/aiida-vasp/aiida-vasp",
"version": "2.1.1",
"reentry_register": true,
"setup_requires": [
"reentry"
],
"entry_points": {
"aiida.calculations": [
"vasp.vasp = aiida_vasp.calcs.vasp:VaspCalculation",
"vasp.vasp2w90 = aiida_vasp.calcs.vasp2w90:Vasp2w90Calculation",
"vasp.immigrant = aiida_vasp.calcs.immigrant:VaspImmigrant"
],
"aiida.cmdline.data": [
"vasp-potcar = aiida_vasp.commands.potcar:potcar"
],
"aiida.data": [
"vasp.archive = aiida_vasp.data.archive:ArchiveData",
"vasp.chargedensity = aiida_vasp.data.chargedensity:ChargedensityData",
"vasp.wavefun = aiida_vasp.data.wavefun:WavefunData",
"vasp.potcar = aiida_vasp.data.potcar:PotcarData",
"vasp.potcar_file = aiida_vasp.data.potcar:PotcarFileData"
],
"aiida.parsers": [
"vasp.vasp = aiida_vasp.parsers.vasp:VaspParser",
"vasp.vasp2w90 = aiida_vasp.parsers.vasp2w90:Vasp2w90Parser"
],
"aiida.workflows": [
"vasp.vasp = aiida_vasp.workchains.vasp:VaspWorkChain",
"vasp.verify = aiida_vasp.workchains.verify:VerifyWorkChain",
"vasp.converge = aiida_vasp.workchains.converge:ConvergeWorkChain",
"vasp.bands = aiida_vasp.workchains.bands:BandsWorkChain",
"vasp.master = aiida_vasp.workchains.master:MasterWorkChain",
"vasp.relax = aiida_vasp.workchains.relax:RelaxWorkChain",
"vasp.immigrant = aiida_vasp.workchains.immigrant:VaspImmigrantWorkChain"
],
"aiida.groups": [
"vasp.potcar = aiida_vasp.data.potcar:PotcarGroup"
],
"console_scripts": [
"mock-vasp = aiida_vasp.commands.mock_vasp:mock_vasp",
"mock-vasp-strict = aiida_vasp.commands.mock_vasp:mock_vasp_strict"
]
},
"extras_require": {
"pre-commit": [
"pre-commit~=2.2",
"pylint~=2.5.0"
],
"tests": [
"aiida-export-migration-tests==0.9.0",
"pg8000~=1.13",
"pgtest~=1.3,>=1.3.1",
"pytest~=6.0",
"pytest-timeout~=1.3",
"pytest-cov~=2.7",
"sqlalchemy-diff~=0.1.3",
"sqlalchemy<1.4",
"astroid>=2.4.0",
"toml~=0.10.0",
"coverage<5.0"
],
"graphs": [
"matplotlib"
],
"wannier": [
"aiida-wannier90"
]
},
"include_package_data": true,
"install_requires": [
"aiida-core[atomic_tools] >= 1.2.1,!=1.4.0,!=1.4.1,<2",
"psycopg2-binary~=2.8.3",
"subprocess32",
"pymatgen<=2020.12.3",
"lxml",
"packaging",
"parsevasp >= 2.0.1"
]
}