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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools>=61.0.0", "setuptools-scm>=8.0"]
build-backend = "setuptools.build_meta"
[project]
name = 'nomad-parser-plugins-electronic'
dynamic = ["version"]
description = 'Collection of NOMAD parsers for electronic structure codes.'
readme = "README.md"
authors = [{ name = "The NOMAD Authors" }]
license = { file = "LICENSE" }
dependencies = [
"h5py>=3.6.0",
"lxml>=5.2",
"nomad-lab>=1.3.6.dev1",
"nomad-schema-plugin-simulation-workflow>=1.0.1",
"nomad-schema-plugin-run>=1.0.1",
"nomad-parser-plugins-simulation>=1.0.2",
"netCDF4==1.6.5",
"pyyaml>=6.0",
"pydantic>=1.10.8,<2.0.0",
]
[project.urls]
homepage = "https://github.com/nomad-coe/electronic-parsers"
[project.optional-dependencies]
dev = [
'astroid==2.11.7',
'mypy==1.0.1',
'pytest>= 5.3.0, <8',
'pytest-timeout>=1.4.2',
'pytest-cov>=2.7.1',
'ruff>=0.6',
'typing-extensions>=4.12',
]
# these are extra deps for nomad infra as a result of using nomad.search
# TODO remove usage in magres and w2dynamics
infrastructure = [
"nomad-lab[infrastructure]>=1.3.10",
]
[tool.ruff]
include = ["electronicparsers/*.py", "tests/*.py"]
lint.select = [
"E", # pycodestyle
"W", # pycodestyle
"PL", # pylint
]
lint.ignore = [
"E501", # Line too long ({width} > {limit} characters)
"E701", # Multiple statements on one line (colon)
"E731", # Do not assign a lambda expression, use a def
"E402", # Module level import not at top of file
"PLR0911", # Too many return statements
"PLR0912", # Too many branches
"PLR0913", # Too many arguments in function definition
"PLR0915", # Too many statements
"PLR2004", # Magic value used instead of constant
"PLW0603", # Using the global statement
"PLW2901", # redefined-loop-name
"PLR1714", # consider-using-in
"PLR5501", # else-if-used
]
lint.fixable = ["ALL"]
# Same as Black.
line-length = 88
indent-width = 4
[tool.ruff.format]
# use single quotes for strings.
quote-style = "single"
# indent with spaces, rather than tabs.
indent-style = "space"
# Like Black, respect magic trailing commas.
skip-magic-trailing-comma = false
# Like Black, automatically detect the appropriate line ending.
line-ending = "auto"
[tool.setuptools.packages.find]
include = ["electronicparsers*"]
[tool.setuptools_scm]
[tool.mypy]
strict = false
ignore_missing_imports = true
follow_imports = "silent"
no_strict_optional = true
disable_error_code = "import, annotation-unchecked"
[project.entry-points.'nomad.plugin']
abacusparser = "electronicparsers:abacus_parser_entry_point"
abinitparser = "electronicparsers:abinit_parser_entry_point"
amsparser = "electronicparsers:ams_parser_entry_point"
atkparser = "electronicparsers:atk_parser_entry_point"
bigdftparser = "electronicparsers:bigdft_parser_entry_point"
castepparser = "electronicparsers:castep_parser_entry_point"
charmmparser = "electronicparsers:charmm_parser_entry_point"
cp2kparser = "electronicparsers:cp2k_parser_entry_point"
cpmdparser = "electronicparsers:cpmd_parser_entry_point"
crystalparser = "electronicparsers:crystal_parser_entry_point"
dmol3parser = "electronicparsers:dmol3_parser_entry_point"
edmftparser = "electronicparsers:edmft_parser_entry_point"
elkparser = "electronicparsers:elk_parser_entry_point"
excitingparser = "electronicparsers:exciting_parser_entry_point"
fhiaimsparser = "electronicparsers:fhiaims_parser_entry_point"
fleurparser = "electronicparsers:fleur_parser_entry_point"
fploparser = "electronicparsers:fplo_parser_entry_point"
gamessparser = "electronicparsers:gamess_parser_entry_point"
gaussianparser = "electronicparsers:gaussian_parser_entry_point"
gpawparser = "electronicparsers:gpaw_parser_entry_point"
magresparser = "electronicparsers:magres_parser_entry_point"
molcasparser = "electronicparsers:molcas_parser_entry_point"
mopacparser = "electronicparsers:mopac_parser_entry_point"
nwchemparser = "electronicparsers:nwchem_parser_entry_point"
oceanparser = "electronicparsers:ocean_parser_entry_point"
octopusparser = "electronicparsers:octopus_parser_entry_point"
onetepparser = "electronicparsers:onetep_parser_entry_point"
openmxparser = "electronicparsers:openmx_parser_entry_point"
orcaparser = "electronicparsers:orca_parser_entry_point"
psi4parser = "electronicparsers:psi4_parser_entry_point"
qballparser = "electronicparsers:qball_parser_entry_point"
qboxparser = "electronicparsers:qbox_parser_entry_point"
quantumespressoparser = "electronicparsers:quantumespresso_parser_entry_point"
siestaparser = "electronicparsers:siesta_parser_entry_point"
soliddmftparser = "electronicparsers:soliddmft_parser_entry_point"
tbstudioparser = "electronicparsers:tbstudio_parser_entry_point"
turbomoleparser = "electronicparsers:turbomole_parser_entry_point"
vaspparser = "electronicparsers:vasp_parser_entry_point"
w2dynamicsparser = "electronicparsers:w2dynamics_parser_entry_point"
wannier90parser = "electronicparsers:wannier90_parser_entry_point"
wien2kparser = "electronicparsers:wien2k_parser_entry_point"
yamboparser = "electronicparsers:yambo_parser_entry_point"