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aiida-nanotech-empa

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1.0.0b9 aiida_nanotech_empa-1.0.0b9-py3-none-any.whl

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Project: aiida-nanotech-empa
Version: 1.0.0b9
Filename: aiida_nanotech_empa-1.0.0b9-py3-none-any.whl
Download: [link]
Size: 611519
MD5: 340069ec2d337110539bd4d0e68a26d8
SHA256: 4ba7d591700fe243842abfdb834ea67f5bc8af57b763c8fdc824a8b045e69ce5
Uploaded: 2025-02-11 12:34:01 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.3
Name: aiida-nanotech-empa
Version: 1.0.0b9
Summary: AiiDA plugins and workflows developed at nanotech@surfaces group from Empa.
Author: nanotech@surfaces
Project-Url: Homepage, https://github.com/nanotech-empa/aiida-nanotech-empa
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.9
Requires-Dist: aiida-core (<3.0.0,>=2.6)
Requires-Dist: aiida-quantumespresso (~=4.8)
Requires-Dist: aiida-pseudo (~=1.7)
Requires-Dist: aiida-cp2k (<3.0.0,>=2.1.1)
Requires-Dist: ase (~=3.21)
Requires-Dist: aiida-gaussian (~=2.0)
Requires-Dist: aiida-shell
Requires-Dist: pillow (>=8.0.0)
Requires-Dist: more-itertools
Requires-Dist: pgtest (~=1.3.1); extra == "dev"
Requires-Dist: pytest (~=6.0); extra == "dev"
Requires-Dist: pytest-cov; extra == "dev"
Requires-Dist: pre-commit (>=2.19); extra == "dev"
Requires-Dist: bumpver (==2022.1119); extra == "dev"
Requires-Dist: coverage; extra == "dev"
Provides-Extra: dev
Description-Content-Type: text/markdown
[Description omitted; length: 2789 characters]

WHEEL

Wheel-Version: 1.0
Generator: flit 3.10.1
Root-Is-Purelib: true
Tag: py3-none-any

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entry_points.txt

[aiida.calculations]
nanotech_empa.afm = aiida_nanotech_empa.plugins:AfmCalculation
nanotech_empa.cubehandler = aiida_nanotech_empa.plugins:CubeHandlerCalculation
nanotech_empa.hrstm = aiida_nanotech_empa.plugins:HrstmCalculation
nanotech_empa.overlap = aiida_nanotech_empa.plugins:OverlapCalculation
nanotech_empa.stm = aiida_nanotech_empa.plugins:StmCalculation
[aiida.parsers]
nanotech_empa.cp2k_gw_parser = aiida_nanotech_empa.parsers:Cp2kGwParser
nanotech_empa.cp2k_neb_parser = aiida_nanotech_empa.parsers:Cp2kNebParser
nanotech_empa.gaussian.casscf = aiida_nanotech_empa.parsers:GaussianCasscfParser
nanotech_empa.gaussian.cubegen_pymol = aiida_nanotech_empa.parsers.cubegen_pymol_parser:CubegenPymolParser
nanotech_empa.pp = aiida_nanotech_empa.parsers:PpParser
[aiida.schedulers]
slurm_ethz_euler = aiida_nanotech_empa.schedulers:ETHZEulerSlurmScheduler
[aiida.workflows]
nanotech_empa.cp2k.ads_gw_ic = aiida_nanotech_empa.workflows.cp2k:Cp2kAdsorbedGwIcWorkChain
nanotech_empa.cp2k.afm = aiida_nanotech_empa.workflows.cp2k:Cp2kAfmWorkChain
nanotech_empa.cp2k.diag = aiida_nanotech_empa.workflows.cp2k:Cp2kDiagWorkChain
nanotech_empa.cp2k.fragment_separation = aiida_nanotech_empa.workflows.cp2k:Cp2kFragmentSeparationWorkChain
nanotech_empa.cp2k.geo_opt = aiida_nanotech_empa.workflows.cp2k:Cp2kGeoOptWorkChain
nanotech_empa.cp2k.hrstm = aiida_nanotech_empa.workflows.cp2k:Cp2kHrstmWorkChain
nanotech_empa.cp2k.mol_opt_gw = aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeOptGwWorkChain
nanotech_empa.cp2k.molecule_gw = aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeGwWorkChain
nanotech_empa.cp2k.neb = aiida_nanotech_empa.workflows.cp2k:Cp2kNebWorkChain
nanotech_empa.cp2k.orbitals = aiida_nanotech_empa.workflows.cp2k:Cp2kOrbitalsWorkChain
nanotech_empa.cp2k.pdos = aiida_nanotech_empa.workflows.cp2k:Cp2kPdosWorkChain
nanotech_empa.cp2k.phonons = aiida_nanotech_empa.workflows.cp2k:Cp2kPhononsWorkChain
nanotech_empa.cp2k.reftraj = aiida_nanotech_empa.workflows.cp2k:Cp2kRefTrajWorkChain
nanotech_empa.cp2k.replica = aiida_nanotech_empa.workflows.cp2k:Cp2kReplicaWorkChain
nanotech_empa.cp2k.stm = aiida_nanotech_empa.workflows.cp2k:Cp2kStmWorkChain
nanotech_empa.gaussian.casscf = aiida_nanotech_empa.workflows.gaussian:GaussianCasscfWorkChain
nanotech_empa.gaussian.casscf_series = aiida_nanotech_empa.workflows.gaussian:GaussianCasscfSeriesWorkChain
nanotech_empa.gaussian.constr_opt_chain = aiida_nanotech_empa.workflows.gaussian:GaussianConstrOptChainWorkChain
nanotech_empa.gaussian.delta_scf = aiida_nanotech_empa.workflows.gaussian:GaussianDeltaScfWorkChain
nanotech_empa.gaussian.hf_mp2 = aiida_nanotech_empa.workflows.gaussian:GaussianHfMp2WorkChain
nanotech_empa.gaussian.natorb = aiida_nanotech_empa.workflows.gaussian:GaussianNatOrbWorkChain
nanotech_empa.gaussian.nics = aiida_nanotech_empa.workflows.gaussian:GaussianNicsWorkChain
nanotech_empa.gaussian.relax = aiida_nanotech_empa.workflows.gaussian:GaussianRelaxWorkChain
nanotech_empa.gaussian.scf = aiida_nanotech_empa.workflows.gaussian:GaussianScfWorkChain
nanotech_empa.gaussian.spin = aiida_nanotech_empa.workflows.gaussian:GaussianSpinWorkChain
nanotech_empa.nanoribbon = aiida_nanotech_empa.workflows.qe:NanoribbonWorkChain