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{ lib
, ase
, buildPythonPackage
, cython
, datamodeldict
, fetchFromGitHub
, matplotlib
, numericalunits
, numpy
, pandas
, phonopy
, potentials
, pymatgen
, pytest
, pythonOlder
, requests
, scipy
, toolz
, xmltodict
}:
buildPythonPackage rec {
version = "1.4.4";
pname = "atomman";
format = "setuptools";
disabled = pythonOlder "3.6";
src = fetchFromGitHub {
owner = "usnistgov";
repo = "atomman";
rev = "v${version}";
hash = "sha256-iLAB0KMtrTCyGpx+81QfHDPVDhq8OA6CDL/ipVRpyo0=";
};
propagatedBuildInputs = [
cython
datamodeldict
matplotlib
numericalunits
numpy
pandas
potentials
requests
scipy
toolz
xmltodict
];
checkInputs = [
ase
phonopy
pymatgen
pytest
];
checkPhase = ''
# pytestCheckHook doesn't work
pytest tests -k "not test_rootdir and not test_version \
and not test_atomic_mass and not imageflags" \
--ignore tests/plot/test_interpolate.py
'';
pythonImportsCheck = [
"atomman"
];
meta = with lib; {
description = "Atomistic Manipulation Toolkit";
homepage = "https://github.com/usnistgov/atomman/";
license = licenses.mit;
maintainers = with maintainers; [ costrouc ];
};
}
|
