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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-atomistic"
dynamic = ["version"]
description = "Collection of NOMAD parsers for atomistic codes."
readme = "README.md"
authors = [{ name = "The NOMAD Authors" }]
license = { file = "LICENSE" }
dependencies = [
"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",
"lxml>=5.2",
"mdanalysis==2.7.0",
"panedr>=0.2",
"scipy>=1.7.1",
"pydantic>=1.10.8,<2.0.0",
]
[project.urls]
homepage = "https://github.com/nomad-coe/atomistic-parsers"
[project.optional-dependencies]
dev = [
"pylint==2.13.9",
"pylint_plugin_utils==0.7",
"pycodestyle==2.8.0",
"pytest>= 5.3.0, <= 8.0.2",
"pytest-timeout==1.4.2",
"pytest-cov==2.7.1",
"astroid>=2.5.1",
'mypy==1.0.1',
'ruff>=0.6',
'typing-extensions>=4.12',
]
infrastructure = [
"nomad-lab[infrastructure]>=1.3.10",
]
[tool.ruff]
include = ["atomisticparsers/*.py", "tests/*.py"]
select = [
"E", # pycodestyle
"W", # pycodestyle
"PL", # pylint
]
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 = [
"atomisticparsers*",
] # package names should match these glob patterns (["*"] by default)
[tool.setuptools_scm]
[project.entry-points.'nomad.plugin']
amberparser = "atomisticparsers:amber_parser_entry_point"
asapparser = "atomisticparsers:asap_parser_entry_point"
bopfoxparser = "atomisticparsers:bopfox_parser_entry_point"
dftbplusparser = "atomisticparsers:dftbplus_parser_entry_point"
dlpolyparser = "atomisticparsers:dlpoly_parser_entry_point"
gromacsparser = "atomisticparsers:gromacs_parser_entry_point"
gromosparser = "atomisticparsers:gromos_parser_entry_point"
gulpparser = "atomisticparsers:gulp_parser_entry_point"
h5mdparser = "atomisticparsers:h5md_parser_entry_point"
lammpsparser = "atomisticparsers:lammps_parser_entry_point"
libatomsparser = "atomisticparsers:libatoms_parser_entry_point"
namdparser = "atomisticparsers:namd_parser_entry_point"
tinkerparser = "atomisticparsers:tinker_parser_entry_point"
xtbparser = "atomisticparsers:xtb_parser_entry_point"