Unverified Commit 57192635 authored by Markus Kowalewski's avatar Markus Kowalewski Committed by GitHub
Browse files

python3Packages.{qcengine,qcelemental}: updates (#482674)

parents 84e5792d ed2a4997

pkgs/development/python-modules/qcelemental/default.nix

+9 −4
Original line number Diff line number Diff line
@@ -2,8 +2,10 @@ 
  stdenv,

  buildPythonPackage,

  lib,

  pythonAtLeast,

  fetchPypi,

  poetry-core,

  setuptools,

  ipykernel,

  networkx,

  numpy,
@@ -16,15 +18,18 @@ 


buildPythonPackage rec {

  pname = "qcelemental";

  version = "0.29.0";

  version = "0.30.0";

  pyproject = true;



  src = fetchPypi {

    inherit pname version;

    hash = "sha256-v2NO5lLn2V6QbikZiVEyJCM7HXBcJq/qyG5FHzFrPAQ=";

    hash = "sha256-nIW38ReKgE1FA0r55TOOsAOlvtAV3fIQexTsyqx4r4g=";

  };



  build-system = [ poetry-core ];

  build-system = [

    poetry-core

    setuptools

  ];



  dependencies = [

    numpy
@@ -49,7 +54,7 @@ buildPythonPackage rec { 
  pythonImportsCheck = [ "qcelemental" ];



  meta = {

    broken = stdenv.hostPlatform.isDarwin;

    broken = stdenv.hostPlatform.isDarwin || pythonAtLeast "3.14"; # https://github.com/MolSSI/QCElemental/issues/375

    description = "Periodic table, physical constants and molecule parsing for quantum chemistry";

    homepage = "https://github.com/MolSSI/QCElemental";

    changelog = "https://github.com/MolSSI/QCElemental/blob/v${version}/docs/changelog.rst";

pkgs/development/python-modules/qcengine/default.nix

+4 −2
Original line number Diff line number Diff line
@@ -2,6 +2,7 @@ 
  lib,

  buildPythonPackage,

  fetchPypi,

  pythonAtLeast,

  ipykernel,

  msgpack,

  networkx,
@@ -19,12 +20,12 @@ 


buildPythonPackage rec {

  pname = "qcengine";

  version = "0.33.0";

  version = "0.34.0";

  pyproject = true;



  src = fetchPypi {

    inherit pname version;

    hash = "sha256-Ute8puO2qc679ttZgzQRnVO8OuBmYnqLT3y7faHpRgA=";

    hash = "sha256-VKULy45bYn5TmxU7TbOVK98r0pRMWAwissmgx0Ee/8w=";

  };



  build-system = [ setuptools ];
@@ -60,5 +61,6 @@ buildPythonPackage rec { 
    license = lib.licenses.bsd3;

    maintainers = with lib.maintainers; [ sheepforce ];

    mainProgram = "qcengine";

    broken = pythonAtLeast "3.14"; # https://github.com/MolSSI/QCEngine/issues/481

  };

}