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setup.json
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setup.json
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{
"name": "aiida-QECpWorkChain",
"author": "Riccardo Bertossa",
"author_email": "rbertoss@sissa.it",
"description": "Car-Parrinello Work Chain with Quantum Espresso. This workchain does a full CP simulation, from the choice of the electronic mass and the timestep, to the choice of the best parallelization options, and then it does the NPT equilibration and a final NVE simulation at the prescribed P and T. Automates as much as possible.",
"url": "https://github.com/rikigigi/aiida-QECpWorkChain",
"license": "GPLv3",
"classifiers": [
"Programming Language :: Python",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
"Natural Language :: English",
"Framework :: AiiDA"
],
"version": "0.2.0a0",
"entry_points": {
"aiida.workflows": [
"qecpworkchain.cp = aiida_QECpWorkChain.workflow:CpWorkChain"
]
},
"include_package_data": true,
"setup_requires": ["reentry"],
"reentry_register": true,
"install_requires": [
"aiida-core>=2.0.0,<3.0.0",
"aiida-quantumespresso>=4.2.0,<5.0.0",
"aiida-pseudo",
"six",
"voluptuous"
],
"extras_require": {
}
}