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123456789101112131415161718192021222324252627282930313233343536373839404142434445464748495051525354555657585960{ buildPythonPackage, lib, fetchFromGitHub, setuptools, setuptools-scm, numpy, scipy, attrs, pytest-xdist, pytestCheckHook,}:
buildPythonPackage (finalAttrs: { pname = "qc-iodata"; version = "1.0.1"; pyproject = true;
src = fetchFromGitHub { owner = "theochem"; repo = "iodata"; tag = "v${finalAttrs.version}"; hash = "sha256-ly5nEqgxCt5uU+UNQx/7zgrh+w1Plngarw29+Ns68ts="; };
build-system = [ setuptools setuptools-scm ];
postPatch = '' substituteInPlace pyproject.toml --replace-fail \ 'addopts = "-n auto -W error --strict-markers"' \ 'addopts = "-n auto --strict-markers"' '';
dependencies = [ numpy scipy attrs ];
pythonImportsCheck = [ "iodata" ];
nativeCheckInputs = [ pytest-xdist pytestCheckHook ];
disabledTestPaths = [ "tools/test_harmonics.py" ];
meta = { description = "Python library for reading, writing, and converting computational chemistry file formats and generating input files"; mainProgram = "iodata-convert"; homepage = "https://github.com/theochem/iodata"; license = lib.licenses.lgpl3Only; maintainers = [ lib.maintainers.sheepforce ]; };})