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{
lib,
buildPythonPackage,
cython,
datamodeldict,
fetchFromGitHub,
matplotlib,
numericalunits,
numpy,
pandas,
phonopy,
potentials,
pytestCheckHook,
requests,
scipy,
setuptools,
toolz,
writableTmpDirAsHomeHook,
xmltodict,
}:
buildPythonPackage (finalAttrs: {
pname = "atomman";
version = "1.5.3";
pyproject = true;
src = fetchFromGitHub {
owner = "usnistgov";
repo = "atomman";
tag = "v${finalAttrs.version}";
hash = "sha256-9QDc4V1q179WupJEWYHyP8qs1afoB9OojjkGL1QlS5M=";
};
postPatch = ''
# Upstream limits setuptools to top-level atomman only
substituteInPlace pyproject.toml \
--replace-fail "packages = ['atomman']" "packages = {find = {include = [\"atomman*\"]}}"
'';
build-system = [
cython
numpy
setuptools
];
dependencies = [
datamodeldict
matplotlib
numericalunits
numpy
pandas
potentials
requests
scipy
toolz
xmltodict
];
pythonRelaxDeps = [ "atomman" ];
preCheck = ''
# By default, pytestCheckHook imports atomman from the current directory
# instead of from where `pip` installs it and fails due to missing Cython
# modules. Fix this by removing atomman from the current directory.
#
rm -r atomman
'';
nativeCheckInputs = [
phonopy
pytestCheckHook
writableTmpDirAsHomeHook
];
disabledTests = [
# needs network access to download database files
"test_unique_shifts_prototype"
];
pythonImportsCheck = [ "atomman" ];
meta = {
description = "Atomistic Manipulation Toolkit";
homepage = "https://github.com/usnistgov/atomman/";
changelog = "https://github.com/usnistgov/atomman/blob/${finalAttrs.src.tag}/UPDATES.rst";
license = lib.licenses.mit;
maintainers = [ ];
};
})
|
