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pyproject.toml
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pyproject.toml
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[build-system]
build-backend = 'flit_core.buildapi'
requires = ['flit_core >=3.4,<4']
[project]
name = "aiida-sssp-workflow"
dynamic = ['version'] # read from aiidalab_sss_workflow/__init__.py
authors = [{name = "Jusong Yu", email = "[email protected]"}]
maintainers = [{name = "Jusong Yu", email = "[email protected]"}]
description = "Package for the AiiDA SSSP workflow"
readme = "README.md"
requires-python = ">=3.9"
license = {file="LICENSE"}
classifiers = [
"License :: OSI Approved :: MIT License",
"Operating System :: OS Independent",
"Framework :: AiiDA",
"Development Status :: 5 - Production/Stable",
"Programming Language :: Python",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3 :: Only",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
]
dependencies = [
"aiida-core[atomic_tools]~=2.4",
"aiida-quantumespresso~=4.3"
]
[project.optional-dependencies]
dev = [
"bumpver==2021.1114",
"pre-commit==2.10.0",
"pgtest>=1.3.1,~=1.3",
"pytest~=7.0",
"pytest-regressions~=2.2"
]
[project.scripts]
aiida-sssp-workflow = "aiida_sssp_workflow.cli:cmd_root"
[project.entry-points."aiida.calculations"]
"sssp_workflow.birch_murnaghan_fit" = "aiida_sssp_workflow.calculations.birch_murnaghan_fit:birch_murnaghan_fit"
[project.entry-points."aiida.workflows"]
"sssp_workflow.transferability.eos" = "aiida_sssp_workflow.workflows.transferability.eos:TransferabilityEOSWorkChain"
"sssp_workflow.transferability.bands" = "aiida_sssp_workflow.workflows.transferability.bands:TransferabilityBandsWorkChain"
"sssp_workflow.convergence.caching" = "aiida_sssp_workflow.workflows.convergence.caching:_CachingConvergenceWorkChain"
"sssp_workflow.convergence.eos" = "aiida_sssp_workflow.workflows.convergence.eos:ConvergenceEOSWorkChain"
"sssp_workflow.convergence.cohesive_energy" = "aiida_sssp_workflow.workflows.convergence.cohesive_energy:ConvergenceCohesiveEnergyWorkChain"
"sssp_workflow.convergence.phonon_frequencies" = "aiida_sssp_workflow.workflows.convergence.phonon_frequencies:ConvergencePhononFrequenciesWorkChain"
"sssp_workflow.convergence.pressure" = "aiida_sssp_workflow.workflows.convergence.pressure:ConvergencePressureWorkChain"
"sssp_workflow.convergence.bands" = "aiida_sssp_workflow.workflows.convergence.bands:ConvergenceBandsWorkChain"
"sssp_workflow.verification" = "aiida_sssp_workflow.workflows.verification:FullVerificationWorkChain"
[project.urls]
Documentation = "https://aiida-sssp-workflow.readthedocs.io/"
Source = "https://github.com/aiidateam/aiida-sssp-workflow"
[tool.flit.external-data]
aiida_sssp_workflow = [
"protocol/*.yml",
"statics/structures/gs/*.cif",
"statics/structures/oxides/*.xsf",
"statics/structures/unaries/*.xsf",
"statics/structures/mapping.json",
"statics/upf/*.upf",
"statics/AE_EOS/*.json"
]
[tool.pytest.ini_options]
filterwarnings = [
'ignore:Creating AiiDA configuration folder.*:UserWarning',
'ignore:Object of type .* not in session, .* operation along .* will not proceed:sqlalchemy.exc.SAWarning',
'ignore:The `Code` class is deprecated.*:aiida.common.warnings.AiidaDeprecationWarning',
'ignore:`CalcJobNode.*` is deprecated.*:aiida.common.warnings.AiidaDeprecationWarning',
'ignore:`WorkChainNode.get_outgoing` is deprecated.*:aiida.common.warnings.AiidaDeprecationWarning',
]
markers = [
"slow: marks tests as slow (deselect with '-m \"not slow\"')",
]