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{
lib,
stdenv,
fetchPypi,
buildPythonPackage,
isPy27,
pythonAtLeast,
setuptools,
numpy,
scipy,
matplotlib,
flask,
pillow,
psycopg2,
tkinter,
pytestCheckHook,
pytest-mock,
pytest-xdist,
}:
buildPythonPackage rec {
pname = "ase";
version = "3.23.0";
pyproject = true;
disabled = isPy27;
src = fetchPypi {
inherit pname version;
hash = "sha256-kaKqMdib2QsO/f5KfoQmTzKCiyq/yfOOZeBBrXb+yK4=";
};
build-system = [ setuptools ];
dependencies = [
numpy
scipy
matplotlib
flask
pillow
psycopg2
] ++ lib.optionals stdenv.hostPlatform.isDarwin [
tkinter
];
nativeCheckInputs = [
pytestCheckHook
pytest-mock
pytest-xdist
];
disabledTests = [
"test_fundamental_params"
"test_ase_bandstructure"
"test_imports"
"test_units"
"test_favicon"
"test_vibrations_methods" # missing attribute
"test_jmol_roundtrip" # missing attribute
"test_pw_input_write_nested_flat" # Did not raise DeprecationWarning
"test_fix_scaled" # Did not raise UserWarning
] ++ lib.optionals (pythonAtLeast "3.12") [ "test_info_calculators" ];
preCheck = ''
export PATH="$out/bin:$PATH"
'';
pythonImportsCheck = [ "ase" ];
meta = with lib; {
description = "Atomic Simulation Environment";
homepage = "https://wiki.fysik.dtu.dk/ase/";
license = licenses.lgpl21Plus;
maintainers = [ ];
};
}
|
