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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["flit_core >=3.2,<4"]
build-backend = "flit_core.buildapi"
[tool.flit.module]
name = "aiida_lsmo"
[project]
name = "aiida-lsmo"
dynamic = ["version", "description"]
authors = [
{name = "Aliaksandr Yakutovich", email = "[email protected]"},
{name = "Daniele Ongari"},
{name = "Leopold Talirz"},
]
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
"License :: OSI Approved :: MIT License",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
]
dependencies = [
"aiida-core~=1.0",
"aiida-cp2k~=1.4",
"aiida-ddec~=1.0",
"aiida-zeopp~=1.0,>=1.0.3",
"aiida-raspa~=1.1",
"calc-pe~=1.0,>=1.0.1",
"ruamel.yaml~=0.16.5",
"ase<3.20",
"oximachinerunner~=1.4.0",
"pymatgen<2021",
"phonopy~=2.9",
"markupsafe<2.1",
]
[project.urls]
Homepage = "https://github.com/lsmo-epfl/aiida-lsmo"
[project.optional-dependencies]
testing = [
"pgtest~=1.3.1",
"aiida-testing-dev==0.1.0.dev1",
"pytest-cov~=2.7",
]
pre-commit = ["pre-commit~=2.2", "pylint~=2.6.0"]
docs = [
"sphinx",
"sphinxcontrib-contentui",
"sphinxcontrib-details-directive; python_version>='3.0'",
"sphinx-rtd-theme",
]
[project.entry-points."aiida.calculations"]
"lsmo.ff_builder" = "aiida_lsmo.calcfunctions:ff_builder"
"lsmo.calc_ch4_working_cap" = "aiida_lsmo.calcfunctions:calc_ch4_working_cap"
"lsmo.calc_h2_working_cap" = "aiida_lsmo.calcfunctions:calc_h2_working_cap"
"lsmo.calc_o2_working_cap" = "aiida_lsmo.calcfunctions:calc_o2_working_cap"
"lsmo.calc_selectivity" = "aiida_lsmo.calcfunctions:calc_selectivity"
[project.entry-points."aiida.parsers"]
"lsmo.cp2k_bsse_parser" = "aiida_lsmo.parsers:Cp2kBsseParser"
"lsmo.cp2k_advanced_parser" = "aiida_lsmo.parsers:Cp2kAdvancedParser"
[project.entry-points."aiida.workflows"]
"lsmo.binding_site" = "aiida_lsmo.workchains:BindingSiteWorkChain"
"lsmo.cp2k_binding_energy" = "aiida_lsmo.workchains.cp2k_binding_energy:Cp2kBindingEnergyWorkChain"
"lsmo.cp2k_multistage" = "aiida_lsmo.workchains:Cp2kMultistageWorkChain"
"lsmo.cp2k_multistage_ddec" = "aiida_lsmo.workchains:Cp2kMultistageDdecWorkChain"
"lsmo.isotherm" = "aiida_lsmo.workchains:IsothermWorkChain"
"lsmo.isotherm_multi_temp" = "aiida_lsmo.workchains:IsothermMultiTempWorkChain"
"lsmo.isotherm_calc_pe" = "aiida_lsmo.workchains:IsothermCalcPEWorkChain"
"lsmo.zeopp_multistage_ddec" = "aiida_lsmo.workchains:ZeoppMultistageDdecWorkChain"
"lsmo.sim_annealing" = "aiida_lsmo.workchains.sim_annealing:SimAnnealingWorkChain"
"lsmo.nanoporous_screening_1" = "aiida_lsmo.workchains:NanoporousScreening1WorkChain"
"lsmo.multicomp_ads_des" = "aiida_lsmo.workchains:MulticompAdsDesWorkChain"
"lsmo.multicomp_gcmc" = "aiida_lsmo.workchains:MulticompGcmcWorkChain"
"lsmo.singlecomp_widom" = "aiida_lsmo.workchains:SinglecompWidomWorkChain"
"lsmo.isotherm_inflection" = "aiida_lsmo.workchains:IsothermInflectionWorkChain"
"lsmo.cp2k_phonopy" = "aiida_lsmo.workchains:Cp2kPhonopyWorkChain"
"lsmo.isotherm_accurate" = "aiida_lsmo.workchains:IsothermAccurateWorkChain"
[tool.pylint.format]
max-line-length = 120
[tool.pylint.messages_control]
disable = [
"import-outside-toplevel",
"duplicate-code",
]
module-naming-style="any"
[tool.pytest.ini_options]
addopts = "--durations=0 --cov=aiida_lsmo"
testpaths = [
"tests",
"examples",
]
# test also examples
python_functions = "test_* run_*"
python_files = "test_*.py"
filterwarnings = [
"ignore::DeprecationWarning:frozendict:",
"ignore::DeprecationWarning:sqlalchemy_utils:",
"ignore::DeprecationWarning:reentry:",
"ignore::DeprecationWarning:babel:",
]
[tool.tox]
legacy_tox_ini = """
[tox]
envlist = py38
isolated_build = true
[testenv:py{38,39,310,311}]
extras = testing
commands_pre = reentry scan -r aiida
commands = pytest {posargs}
"""