0e70d3eab3
Some tests are failing on aarch64 platforms because they assume the CPU under test == CPU used to dump "golden" numpy arrays.
91 lines
1.8 KiB
Nix
91 lines
1.8 KiB
Nix
{
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lib,
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buildPythonPackage,
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fetchFromGitLab,
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stdenv,
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spglib,
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numpy,
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scipy,
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matplotlib,
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ase,
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netcdf4,
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cython,
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cmake,
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setuptools,
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setuptools-scm,
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pytestCheckHook,
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}:
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buildPythonPackage rec {
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pname = "boltztrap2";
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version = "25.3.1";
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pyproject = true;
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build-system = [
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setuptools
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setuptools-scm
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];
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src = fetchFromGitLab {
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owner = "sousaw";
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repo = "BoltzTraP2";
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tag = "v${version}";
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hash = "sha256-eocstudmgMkuxa94txU8uqIp8HpNEuWQys7WvRRZ4as=";
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};
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postPatch = ''
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substituteInPlace external/spglib-1.9.9/CMakeLists.txt \
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--replace-fail "cmake_minimum_required(VERSION 2.4)" "cmake_minimum_required(VERSION 3.10)"
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substituteInPlace pyproject.toml \
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--replace-fail "numpy>=2.0.0" "numpy"
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'';
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dontUseCmakeConfigure = true;
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nativeBuildInputs = [
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cmake
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cython
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];
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dependencies = [
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spglib
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numpy
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scipy
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matplotlib
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ase
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netcdf4
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];
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pythonImportsCheck = [ "BoltzTraP2" ];
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nativeCheckInputs = [ pytestCheckHook ];
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preInstallCheck = ''
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tar xf data.tar.xz
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rm -rf BoltzTraP2
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'';
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pytestFlags = [ "tests" ];
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disabledTests = lib.optionals (stdenv.system != "x86_64-linux") [
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# Tests np.load numpy arrays from disk that were, apparently, saved on
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# x86_64-linux. Then these files are used to compare results of
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# calculations, which won't work as expected if running on a different
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# platform.
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"test_DOS_Si"
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"test_BTPDOS_Si"
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"test_calc_cv_Si"
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"test_fermiintegrals_Si"
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"test_fitde3D_saved_noder"
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];
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meta = with lib; {
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description = "Band-structure interpolator and transport coefficient calculator";
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mainProgram = "btp2";
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homepage = "http://www.boltztrap.org/";
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license = licenses.gpl3Plus;
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maintainers = [ ];
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};
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}
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