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setup.json
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{
"name": "aiida-crystal17",
"author": "Chris Sewell",
"author_email": "[email protected]",
"description": "AiiDA plugin for running the CRYSTAL17 code",
"url": "https://github.com/chrisjsewell/aiida-crystal17",
"license": "MIT",
"classifiers": [
"Programming Language :: Python",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.6",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
"Framework :: AiiDA"
],
"version": "0.11.0",
"entry_points": {
"console_scripts": [
"mock_crystal17 = aiida_crystal17.tests.mock_crystal17:main",
"mock_properties17 = aiida_crystal17.tests.mock_properties17:main"
],
"aiida.data": [
"crystal17.parameters = aiida_crystal17.data.input_params:CryInputParamsData",
"crystal17.basisset = aiida_crystal17.data.basis_set:BasisSetData",
"crystal17.symmetry = aiida_crystal17.data.symmetry:SymmetryData",
"crystal17.kinds = aiida_crystal17.data.kinds:KindData",
"crystal17.gcube = aiida_crystal17.data.gcube:GaussianCube"
],
"aiida.groups": [
"crystal17.basisset = aiida_crystal17.data.basis_set:BasisSetFamily"
],
"aiida.calculations": [
"crystal17.basic = aiida_crystal17.calculations.cry_basic:CryBasicCalculation",
"crystal17.main = aiida_crystal17.calculations.cry_main:CryMainCalculation",
"crystal17.doss = aiida_crystal17.calculations.prop_doss:CryDossCalculation",
"crystal17.ech3 = aiida_crystal17.calculations.prop_ech3:CryEch3Calculation",
"crystal17.newk = aiida_crystal17.calculations.prop_newk:CryNewkCalculation",
"crystal17.ppan = aiida_crystal17.calculations.prop_ppan:CryPpanCalculation"
],
"aiida.parsers": [
"crystal17.main = aiida_crystal17.parsers.cry_main:CryMainParser",
"crystal17.doss = aiida_crystal17.parsers.cry_doss:CryDossParser",
"crystal17.ech3 = aiida_crystal17.parsers.cry_ech3:CryEch3Parser",
"crystal17.newk = aiida_crystal17.parsers.cry_newk:CryNewkParser",
"crystal17.ppan = aiida_crystal17.parsers.cry_ppan:CryPpanParser"
],
"aiida.workflows": [
"crystal17.sym3d = aiida_crystal17.workflows.symmetrise_3d_struct:Symmetrise3DStructure",
"crystal17.main.base = aiida_crystal17.workflows.crystal_main.base:CryMainBaseWorkChain",
"crystal17.properties = aiida_crystal17.workflows.crystal_props.base:CryPropertiesWorkChain"
],
"aiida.cmdline.data": [
"crystal17.symmetry = aiida_crystal17.cmndline.symmetry:symmetry",
"crystal17.basis = aiida_crystal17.cmndline.basis_set:basisset",
"crystal17.parse = aiida_crystal17.cmndline.cmd_parser:parse"
]
},
"include_package_data": true,
"reentry_register": true,
"python_requires": ">=3.6",
"install_requires": [
"aiida-core>=1.4.0,<2.0.0",
"pyyaml",
"jsonextended>=0.7.10",
"jsonschema",
"spglib>=1.10.0,<2.0.0",
"ase>=3.12.0,<4.0.0",
"PyCifRW>=4.4.1,<5.0.0",
"importlib_resources"
],
"extras_require": {
"testing": [
"pgtest",
"pytest",
"coverage",
"pytest-cov",
"pytest-timeout",
"pytest-regressions",
"pytest-notebook"
],
"code_style": [
"pre-commit~=2.6"
],
"docs": [
"myst-nb~=0.10.1",
"sphinx-book-theme"
]
}
}