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setup.json
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setup.json
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{
"name": "aiida-lammps",
"version": "0.8.0",
"description": "AiiDA plugin for LAMMPS",
"url": "https://github.com/aiidaplugins/aiida-lammps",
"author": "Abel Carreras, Chris Sewell",
"author_email": "[email protected]",
"license": "MIT license",
"classifiers": [
"Programming Language :: Python",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
"Framework :: AiiDA"
],
"python_requires": ">=3.6",
"install_requires": [
"aiida-core>=1.4.0,<2.0.0",
"ase>=3.12.0,<4.0.0",
"importlib_resources",
"jsonschema",
"numpy",
"packaging",
"python-dateutil"
],
"reentry_register": true,
"include_package_data": true,
"entry_points": {
"aiida.calculations": [
"lammps.combinate = aiida_lammps.calculations.lammps.combinate:CombinateCalculation",
"lammps.force = aiida_lammps.calculations.lammps.force:ForceCalculation",
"lammps.md = aiida_lammps.calculations.lammps.md:MdCalculation",
"lammps.md.multi = aiida_lammps.calculations.lammps.md_multi:MdMultiCalculation",
"lammps.optimize = aiida_lammps.calculations.lammps.optimize:OptimizeCalculation",
"dynaphopy = aiida_lammps.calculations.dynaphopy: DynaphopyCalculation"
],
"aiida.parsers": [
"lammps.force = aiida_lammps.parsers.lammps.force:ForceParser",
"lammps.md = aiida_lammps.parsers.lammps.md:MdParser",
"lammps.md.multi = aiida_lammps.parsers.lammps.md_multi:MdMultiParser",
"lammps.optimize = aiida_lammps.parsers.lammps.optimize:OptimizeParser",
"dynaphopy = aiida_lammps.parsers.dynaphopy: DynaphopyParser"
],
"aiida.data": [
"lammps.potential = aiida_lammps.data.potential:EmpiricalPotential",
"lammps.trajectory = aiida_lammps.data.trajectory:LammpsTrajectory"
],
"lammps.potentials": [
"eam = aiida_lammps.data.pot_plugins.eam:EAM",
"lennard_jones = aiida_lammps.data.pot_plugins.lennard_jones:LennardJones",
"reaxff = aiida_lammps.data.pot_plugins.reaxff:Reaxff",
"tersoff = aiida_lammps.data.pot_plugins.tersoff:Tersoff",
"buckingham = aiida_lammps.data.pot_plugins.buckingham:Buckingham"
]
},
"extras_require": {
"testing": [
"attrs>=17.4.0",
"pgtest",
"pytest",
"pytest-cov",
"coverage",
"pytest-timeout",
"pytest-regressions"
],
"code_style": [
"pre-commit~=2.6"
],
"phonopy": [
"dynaphopy"
]
}
}