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{ lib
, ase
, buildPythonPackage
, cython
, datamodeldict
, fetchFromGitHub
, matplotlib
, numericalunits
, numpy
, pandas
, phonopy
, potentials
, pymatgen
, pytest
, pytestCheckHook
, pythonOlder
, pythonAtLeast
, requests
, scipy
, setuptools
, toolz
, xmltodict
, pythonRelaxDepsHook
}:
buildPythonPackage rec {
version = "1.4.6";
pname = "atomman";
format = "pyproject";
disabled = pythonOlder "3.7";
src = fetchFromGitHub {
owner = "usnistgov";
repo = "atomman";
rev = "v${version}";
hash = "sha256-tcsxtFbBdMC6+ixzqhnR+5UNwcQmnPQSvuyNA2IYelI=";
};
nativeBuildInputs = [
setuptools
pythonRelaxDepsHook
];
propagatedBuildInputs = [
cython
datamodeldict
matplotlib
numericalunits
numpy
pandas
potentials
requests
scipy
toolz
xmltodict
];
pythonRelaxDeps = [ "potentials" ];
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
'';
checkInputs = [
ase
phonopy
pymatgen
pytest
pytestCheckHook
];
disabledTests = [
"test_unique_shifts_prototype" # needs network access to download database files
];
pythonImportsCheck = [
"atomman"
];
meta = with lib; {
description = "Atomistic Manipulation Toolkit";
homepage = "https://github.com/usnistgov/atomman/";
license = licenses.mit;
maintainers = with maintainers; [ costrouc ];
};
}
|
