Commit f3ad1b08 authored by Phillip Seeber's avatar Phillip Seeber
Browse files

python3Packages.qcelemental: 0.30.1 -> 0.50.0rc3

parent cb83e705

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

+22 −3
Original line number Diff line number Diff line
@@ -6,6 +6,7 @@ 
  fetchPypi,

  poetry-core,

  setuptools,

  setuptools-scm,

  ipykernel,

  networkx,

  numpy,
@@ -18,17 +19,18 @@ 


buildPythonPackage rec {

  pname = "qcelemental";

  version = "0.30.1";

  version = "0.50.0rc3";

  pyproject = true;



  src = fetchPypi {

    inherit pname version;

    hash = "sha256-WMNKl4hfW/GIOwHNekZSwguaM64LLerQarEhOgqb2rs=";

    hash = "sha256-caQmd7zoDzyd4YT9c5J/7oz2eEbhWpirgZHcnOTwz7k=";

  };



  build-system = [

    poetry-core

    setuptools

    setuptools-scm

  ];



  dependencies = [
@@ -53,8 +55,25 @@ buildPythonPackage rec { 


  pythonImportsCheck = [ "qcelemental" ];



  # These tests require network access

  disabledTestPaths = [

    "qcelemental/tests/test_gph_uno_bipartite.py"

    "qcelemental/tests/test_model_general.py"

    "qcelemental/tests/test_model_results.py"

    "qcelemental/tests/test_molecule.py"

    "qcelemental/tests/test_molparse_align_chiral.py"

    "qcelemental/tests/test_molparse_from_schema.py"

    "qcelemental/tests/test_molparse_from_string.py"

    "qcelemental/tests/test_molparse_pubchem.py"

    "qcelemental/tests/test_molparse_to_schema.py"

    "qcelemental/tests/test_molparse_to_string.py"

    "qcelemental/tests/test_molutil.py"

    "qcelemental/tests/test_utils.py"

    "qcelemental/tests/test_zqcschema.py"

  ];



  meta = {

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

    broken = stdenv.hostPlatform.isDarwin;

    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";