/
setup.json
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setup.json
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{
"name": "aiida-castep",
"author": "Bonan Zhu",
"author_email": "zhubonan@outlook.com",
"description": "AiiDA plugin for CASTEP",
"url": "https://github.com/zhubonan/aiida-castep",
"license": "MIT License",
"python_requries": "~=3.8",
"classifiers": [
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Framework :: AiiDA"
],
"version": "2.0.1",
"setup_requires": [
"reentry"
],
"reentry_register": true,
"extras_require": {
"pre-commit": [
"pre-commit==1.18.3",
"yapf==0.28.0",
"prospector==1.2.0",
"pylint==2.4.4; python_version>='3.0'",
"pylint-pytest"
],
"testing": [
"pytest",
"pgtest~=1.3,>=1.3.1",
"pytest-cov",
"aiida-pseudo"
],
"docs": [
"sphinx",
"sphinxcontrib-contentui",
"sphinxcontrib-details-directive",
"furo",
"markupsafe<2.1"
]
},
"install_requires": [
"aiida-core~=2.0",
"deepdiff",
"ase>=3.0,<4.0",
"matplotlib",
"six>=1.0,<2.0",
"click",
"castepinput==0.1.6",
"seekpath~=1.9.3",
"castepxbin~=0.2.0"
],
"entry_points": {
"console_scripts": [
"castep.mock = aiida_castep.cmdline.mock_castep:mock_castep"
],
"aiida.calculations": [
"castep.castep = aiida_castep.calculations.castep:CastepCalculation",
"castep.ts = aiida_castep.calculations.castep:CastepTSCalculation"
],
"aiida.parsers": [
"castep.castep = aiida_castep.parsers.castep:CastepParser"
],
"aiida.data": [
"castep.uspdata = aiida_castep.data.usp:UspData",
"castep.otfgdata = aiida_castep.data.otfg:OTFGData"
],
"aiida.tests": [
"castep.calculation = aiida_castep.tests.dbtests.dbtestcalculation"
],
"aiida.cmdline.data": [
"castep-pseudos = aiida_castep.cmdline.otfg_cmd:pseudos_cmd",
"castep-helper = aiida_castep.cmdline.helper_cmd:helper_cmd"
],
"aiida.tools.calculations": [
"castep.castep = aiida_castep.calculations.tools:CastepCalcTools"
],
"aiida.workflows": [
"castep.base = aiida_castep.workflows.base:CastepBaseWorkChain",
"castep.relax = aiida_castep.workflows.relax:CastepRelaxWorkChain",
"castep.altrelax = aiida_castep.workflows.relax:CastepAlterRelaxWorkChain",
"castep.bands = aiida_castep.workflows.bands:CastepBandsWorkChain"
],
"aiida.groups": [
"castep.otfg = aiida_castep.data.otfg:OTFGGroup"
]
}
}