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setup.py
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setup.py
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from setuptools import setup, find_packages
setup(
name='aiida-phonon',
version='0.1',
description='AiiDA plugin for running phonon calculations using phonopy',
url='https://github.com/abelcarreras/aiida_extensions',
author='Abel Carreras',
author_email='abelcarreras@gmail.com',
license='MIT license',
packages=find_packages(exclude=['aiida']),
requires=['phonopy', 'numpy', 'dynaphopy'],
setup_requires=['reentry'],
reentry_register=True,
entry_points={
'aiida.calculations': [
'lammps.combinate = plugins.jobs.lammps.combinate:CombinateCalculation',
'lammps.force = plugins.jobs.lammps.force:ForceCalculation',
'lammps.md = plugins.jobs.lammps.md:MdCalculation',
'lammps.optimize = plugins.jobs.lammps.optimize:OptimizeCalculation',
# 'vasp.vasp = plugins.jobs.vasp:VaspCalculation',
'phonopy = plugins.jobs.phonopy: PhonopyCalculation',
'dynaphopy = plugins.jobs.dynaphopy: DynaphopyCalculation'],
'aiida.parsers': [
'lammps.force = plugins.parsers.lammps.force:ForceParser',
'lammps.md = plugins.parsers.lammps.md:MdParser',
'lammps.optimize = plugins.parsers.lammps.optimize:OptimizeParser',
# 'vasp.vasp = plugins.parsers.vasp:VaspParser',
'phonopy = plugins.parsers.phonopy: PhonopyParser',
'dynaphopy = plugins.parsers.dynaphopy: DynaphopyParser'],
'aiida.workflows': [
'wf_phonon = workflows.wf_phonon:Wf_phononWorkflow',
'wf_gruneisen_pressure = workflows.wf_gruneisen_pressure:WorkflowGruneisen',
'wf_gruneisen_volume = workflows.wf_gruneisen_volume:WorkflowGruneisen',
'wf_qha = workflows.qha:WorkflowQHA',
'wf_quasiparticle = workflows.quasiparticle:WorkflowQuasiparticle',
'wf_quasiparticle_thermo = workflows.wf_quasiparticle_thermo:WorkflowQuasiparticle',
'wf_scan_quasiparticle = workflows.wf_scan_quasiparticle:WorkflowScanQuasiparticle',
]
}
)