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qcengine: init at 0.19.0 (#124501)

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Phillip 2021-05-26 17:07:40 +02:00 committed by GitHub
parent 544f12ccce
commit 36e7b8509a
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2 changed files with 39 additions and 0 deletions
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37
pkgs/development/python-modules/qcengine/default.nix Normal file
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@ -0,0 +1,37 @@
{ buildPythonPackage, lib, fetchPypi, pyyaml, qcelemental, pydantic
, py-cpuinfo, psutil, pytestrunner, pytest, pytestcov
} :
buildPythonPackage rec {
pname = "qcengine";
version = "0.19.0";
checkInputs = [
pytestrunner
pytestcov
pytest
];
propagatedBuildInputs = [
pyyaml
qcelemental
pydantic
py-cpuinfo
psutil
];
src = fetchPypi {
inherit pname version;
sha256 = "0lz9r0fh31mcixdhayiwfc69cp8if9b3nkrk7gxdrb6vhbfrxhij";
};
doCheck = true;
meta = with lib; {
description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
license = licenses.bsd3;
platforms = [ "x86_64-linux" ];
maintainers = [ maintainers.sheepforce ];
};
}

2
pkgs/top-level/python-packages.nix
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@ -7013,6 +7013,8 @@ in {
qcelemental = callPackage ../development/python-modules/qcelemental { };
qcengine = callPackage ../development/python-modules/qcengine { };
qdarkstyle = callPackage ../development/python-modules/qdarkstyle { };
qdldl = callPackage ../development/python-modules/qdldl { };