You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
35 lines
713 B
35 lines
713 B
{ buildPythonPackage, lib, fetchPypi
|
|
, networkx
|
|
, numpy
|
|
, pint
|
|
, pydantic
|
|
, pytestCheckHook
|
|
} :
|
|
|
|
buildPythonPackage rec {
|
|
pname = "qcelemental";
|
|
version = "0.24.0";
|
|
|
|
src = fetchPypi {
|
|
inherit pname version;
|
|
sha256 = "sha256-XcsR89tu26EG5AcXqmndkESLGWZ8eKmTkjaLziosawE=";
|
|
};
|
|
|
|
propagatedBuildInputs = [
|
|
numpy
|
|
pydantic
|
|
pint
|
|
networkx
|
|
];
|
|
|
|
checkInputs = [ pytestCheckHook ];
|
|
|
|
doCheck = true;
|
|
|
|
meta = with lib; {
|
|
description = "Periodic table, physical constants, and molecule parsing for quantum chemistry";
|
|
homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
|
|
license = licenses.bsd3;
|
|
maintainers = [ maintainers.sheepforce ];
|
|
};
|
|
}
|
|
|