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{
lib,
stdenv,
buildPythonPackage,
fetchFromGitHub,
# build-system
setuptools,
# dependencies
numpy,
scipy,
spglib,
# tests
pytestCheckHook,
}:
buildPythonPackage rec {
pname = "symfc";
version = "1.6.0";
pyproject = true;
src = fetchFromGitHub {
owner = "symfc";
repo = "symfc";
tag = "v${version}";
hash = "sha256-YDVO1/vt30ZaBOTCaYBtr3fkcuJmPa8Eg72k3XWpacg=";
};
build-system = [
setuptools
];
dependencies = [
numpy
scipy
spglib
];
pythonImportsCheck = [ "symfc" ];
nativeCheckInputs = [
pytestCheckHook
];
disabledTests = lib.optionals (stdenv.hostPlatform.isDarwin && stdenv.hostPlatform.isx86_64) [
# assert (np.float64(0.5555555555555556) == 1.0 ± 1.0e-06
"test_fc_basis_set_o3"
];
meta = {
description = "Generate symmetrized force constants";
homepage = "https://github.com/symfc/symfc";
changelog = "https://github.com/symfc/symfc/releases/tag/v${version}";
license = lib.licenses.bsd3;
maintainers = with lib.maintainers; [ GaetanLepage ];
};
}
|
