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{
lib,
buildPythonPackage,
fetchFromGitHub,
# build-system
cmake,
nanobind,
ninja,
numpy,
scikit-build-core,
setuptools,
setuptools-scm,
# dependencies
h5py,
matplotlib,
pyyaml,
scipy,
spglib,
symfc,
pytestCheckHook,
}:
buildPythonPackage rec {
pname = "phonopy";
version = "2.43.2";
pyproject = true;
src = fetchFromGitHub {
owner = "phonopy";
repo = "phonopy";
tag = "v${version}";
hash = "sha256-5STe2CQsAj+e+cOH1XAQTmFoDDXVJ2eBQz6W6Wk30t0=";
};
build-system = [
cmake
nanobind
ninja
numpy
scikit-build-core
setuptools
setuptools-scm
];
dontUseCmakeConfigure = true;
dependencies = [
h5py
matplotlib
numpy
pyyaml
scipy
spglib
symfc
];
nativeCheckInputs = [ pytestCheckHook ];
# prevent pytest from importing local directory
preCheck = ''
rm -r phonopy
'';
pythonImportsCheck = [ "phonopy" ];
meta = {
description = "Modulefor phonon calculations at harmonic and quasi-harmonic levels";
homepage = "https://phonopy.github.io/phonopy/";
changelog = "http://phonopy.github.io/phonopy/changelog.html";
license = lib.licenses.bsd0;
maintainers = with lib.maintainers; [
psyanticy
chn
];
};
}
|
