Unverified Commit 51e0da65 authored by Markus Kowalewski's avatar Markus Kowalewski Committed by GitHub
Browse files

python3Packages.{qcelemental,qcengine}: updates (#502691)

parents 81f80a1e f9508595

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";

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

+14 −4
Original line number Diff line number Diff line
@@ -16,19 +16,24 @@ 
  qcelemental,

  scipy,

  setuptools,

  setuptools-scm,

  pydantic-settings,

}:



buildPythonPackage rec {

  pname = "qcengine";

  version = "0.34.0";

  version = "0.50.0rc2";

  pyproject = true;



  src = fetchPypi {

    inherit pname version;

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

    hash = "sha256-XIxHFemTXXsqCLAHizzrEt0tVdfp6vY0Pl4CHv+EzDM=";

  };



  build-system = [ setuptools ];

  build-system = [

    setuptools

    setuptools-scm

  ];



  dependencies = [

    msgpack
@@ -38,6 +43,7 @@ buildPythonPackage rec { 
    pydantic

    pyyaml

    qcelemental

    pydantic-settings

  ];



  optional-dependencies = {
@@ -55,12 +61,16 @@ buildPythonPackage rec { 


  pythonImportsCheck = [ "qcengine" ];



  # These tests require network access

  disabledTestPaths = [

    "qcengine/tests/test_harness_canonical.py"

  ];



  meta = {

    description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";

    homepage = "https://molssi.github.io/QCElemental/";

    license = lib.licenses.bsd3;

    maintainers = with lib.maintainers; [ sheepforce ];

    mainProgram = "qcengine";

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

  };

}