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{
lib,
stdenv,
buildPythonPackage,
fetchFromGitHub,
# build-system
pybind11,
setuptools,
# dependencies
ase,
joblib,
numpy,
scikit-learn,
scipy,
sparse,
# tests
pytestCheckHook,
}:
buildPythonPackage rec {
pname = "dscribe";
version = "2.1.1";
pyproject = true;
src = fetchFromGitHub {
owner = "singroup";
repo = "dscribe";
tag = "v${version}";
fetchSubmodules = true; # Bundles a specific version of Eigen
hash = "sha256-2JY24cR2ie4+4svVWC4rm3Iy6Wfg0n2vkINz032kPWc=";
};
build-system = [
pybind11
setuptools
];
dependencies = [
ase
joblib
numpy
scikit-learn
scipy
sparse
];
pythonImportsCheck = [
"dscribe"
"dscribe.ext"
];
# Prevents python from loading dscribe from the current working directory instead of using $out
preCheck = ''
rm -rf dscribe
'';
nativeCheckInputs = [
pytestCheckHook
];
disabledTests = [
# AttributeError: module 'numpy' has no attribute 'product'
"test_extended_system"
]
++
lib.optionals
((stdenv.hostPlatform.isLinux && stdenv.hostPlatform.isAarch64) || stdenv.hostPlatform.isDarwin)
[
# AssertionError on a numerical test
"test_cell_list"
]
++ lib.optionals stdenv.hostPlatform.isDarwin [
# Fatal Python error: Aborted
# matplotlib/backend_bases.py", line 2654 in create_with_canvas
"test_examples"
];
# Broken due to use of missing _get_constraints attr in ase >= 3.26.0
# https://github.com/SINGROUP/dscribe/issues/160
disabledTestPaths = [
"tests/test_examples.py::test_examples"
"tests/test_general.py::test_atoms_to_system"
"tests/test_lmbtr.py"
"tests/test_mbtr.py"
"tests/test_sinematrix.py"
"tests/test_valle_oganov.py"
];
meta = {
description = "Machine learning descriptors for atomistic systems";
homepage = "https://github.com/SINGROUP/dscribe";
license = lib.licenses.asl20;
maintainers = [ lib.maintainers.sheepforce ];
};
}
|
