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{
lib,
buildPythonPackage,
fetchFromGitLab,
stdenv,
spglib,
numpy,
scipy,
matplotlib,
ase,
netcdf4,
cython,
cmake,
setuptools,
setuptools-scm,
pytestCheckHook,
}:
buildPythonPackage rec {
pname = "boltztrap2";
version = "25.3.1";
pyproject = true;
build-system = [
setuptools
setuptools-scm
];
src = fetchFromGitLab {
owner = "sousaw";
repo = "BoltzTraP2";
tag = "v${version}";
hash = "sha256-eocstudmgMkuxa94txU8uqIp8HpNEuWQys7WvRRZ4as=";
};
postPatch = ''
substituteInPlace external/spglib-1.9.9/CMakeLists.txt \
--replace-fail "cmake_minimum_required(VERSION 2.4)" "cmake_minimum_required(VERSION 3.10)"
substituteInPlace pyproject.toml \
--replace-fail "numpy>=2.0.0" "numpy"
'';
dontUseCmakeConfigure = true;
nativeBuildInputs = [
cmake
cython
];
dependencies = [
spglib
numpy
scipy
matplotlib
ase
netcdf4
];
pythonImportsCheck = [ "BoltzTraP2" ];
nativeCheckInputs = [ pytestCheckHook ];
preInstallCheck = ''
tar xf data.tar.xz
rm -rf BoltzTraP2
'';
pytestFlags = [ "tests" ];
disabledTests = lib.optionals (stdenv.system != "x86_64-linux") [
# Tests np.load numpy arrays from disk that were, apparently, saved on
# x86_64-linux. Then these files are used to compare results of
# calculations, which won't work as expected if running on a different
# platform.
"test_DOS_Si"
"test_BTPDOS_Si"
"test_calc_cv_Si"
"test_fermiintegrals_Si"
"test_fitde3D_saved_noder"
];
meta = {
description = "Band-structure interpolator and transport coefficient calculator";
mainProgram = "btp2";
homepage = "http://www.boltztrap.org/";
license = lib.licenses.gpl3Plus;
maintainers = [ ];
};
}
|
