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{
lib,
buildPythonPackage,
cython,
datamodeldict,
fetchFromGitHub,
matplotlib,
numericalunits,
numpy,
pandas,
phonopy,
potentials,
pytestCheckHook,
pythonOlder,
requests,
scipy,
setuptools,
toolz,
xmltodict,
}:
buildPythonPackage rec {
pname = "atomman";
version = "1.4.11";
pyproject = true;
disabled = pythonOlder "3.8";
src = fetchFromGitHub {
owner = "usnistgov";
repo = "atomman";
tag = "v${version}";
hash = "sha256-2yxHv9fSgLM5BeUkXV9NX+xyplXtyfWodwS9sVUVzqU=";
};
build-system = [
setuptools
numpy
cython
];
dependencies = [
datamodeldict
matplotlib
numericalunits
numpy
pandas
potentials
requests
scipy
toolz
xmltodict
];
pythonRelaxDeps = [ "atomman" ];
preCheck = ''
# By default, pytestCheckHook imports atomman from the current directory
# instead of from where `pip` installs it and fails due to missing Cython
# modules. Fix this by removing atomman from the current directory.
#
rm -r atomman
'';
nativeCheckInputs = [
phonopy
pytestCheckHook
];
disabledTests = [
"test_unique_shifts_prototype" # needs network access to download database files
];
pythonImportsCheck = [ "atomman" ];
meta = with lib; {
changelog = "https://github.com/usnistgov/atomman/blob/${src.rev}/UPDATES.rst";
description = "Atomistic Manipulation Toolkit";
homepage = "https://github.com/usnistgov/atomman/";
license = licenses.mit;
maintainers = [ ];
};
}
|
