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Merge pull request #124375 from sheepforce/qcelemental

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QCElemental: init at 0.20.0
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markuskowa 2021-05-25 16:27:16 +02:00 committed by GitHub
commit a143b7f3ce
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6
maintainers/maintainer-list.nix
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@ -9161,6 +9161,12 @@
githubId = 1443459;
name = "Sheena Artrip";
};
sheepforce = {
email = "phillip.seeber@googlemail.com";
github = "sheepforce";
githubId = 16844216;
name = "Phillip Seeber";
};
sheganinans = {
email = "sheganinans@gmail.com";
github = "sheganinans";

26
pkgs/development/python-modules/qcelemental/default.nix Normal file
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@ -0,0 +1,26 @@
{ buildPythonPackage, lib, fetchPypi, numpy, pydantic, pint,
networkx, pytestrunner, pytestcov, pytest
} :
buildPythonPackage rec {
pname = "qcelemental";
version = "0.20.0";
checkInputs = [ pytestrunner pytestcov pytest ];
propagatedBuildInputs = [ numpy pydantic pint networkx ];
src = fetchPypi {
inherit pname version;
sha256 = "141vw36fmacj897q26kq2bl9l0d23lyqjfry6q46aa9087dcs7ni";
};
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 ];
};
}

2
pkgs/top-level/python-packages.nix
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@ -7007,6 +7007,8 @@ in {
qasm2image = throw "qasm2image is no longer maintained (since November 2018), and is not compatible with the latest pythonPackages.qiskit versions."; # added 2020-12-09
qcelemental = callPackage ../development/python-modules/qcelemental { };
qdarkstyle = callPackage ../development/python-modules/qdarkstyle { };
qdldl = callPackage ../development/python-modules/qdldl { };