nixpkgs/pkgs/development/python-modules/qcelemental/default.nix
2021-07-21 13:32:49 +02:00

27 lines
759 B
Nix

{ buildPythonPackage, lib, fetchPypi, numpy
, pydantic, pint, networkx, pytest-runner, pytest-cov, pytest
} :
buildPythonPackage rec {
pname = "qcelemental";
version = "0.21.0";
checkInputs = [ pytest-runner pytest-cov pytest ];
propagatedBuildInputs = [ numpy pydantic pint networkx ];
src = fetchPypi {
inherit pname version;
sha256 = "1b3c78fxbpnddrm1fnbvv4x2840jcfjg2l5cb5w4p38vzksiv238";
};
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;
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}