diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile index 483b22fa335d..dedebbf8da1d 100644 --- a/science/py-qcengine/Makefile +++ b/science/py-qcengine/Makefile @@ -1,46 +1,54 @@ PORTNAME= qcengine -DISTVERSION= 0.50.0 +DISTVERSION= 0.51.0 CATEGORIES= science python # chemistry MASTER_SITES= PYPI PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry program executor and IO standardizer (QCSchema) WWW= https://github.com/MolSSI/QCEngine LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE -BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>=61.0:devel/py-setuptools@${PY_FLAVOR} \ +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>=63.1.0:devel/py-setuptools@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}setuptools-scm>=8.0:devel/py-setuptools-scm@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR} RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pydantic2>=2.11:devel/py-pydantic2@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pydantic-settings>0:devel/py-pydantic-settings@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}packaging>0:devel/py-packaging@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.50.0:science/py-qcelemental@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pyyaml>=0:devel/py-pyyaml@${PY_FLAVOR} TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \ dftd3:science/dftd3 \ dftd4:science/dftd4 \ mctc-gcp:science/gcp \ mopac:science/mopac \ mp2d:science/mp2d \ mrchem:science/py-mrchem@${PY_FLAVOR} \ nwchem:science/nwchem \ psi4:science/psi4 \ rdkit>0:science/rdkit \ s-dftd3:science/simple-dftd3 \ xtb:science/xtb \ ${PYTHON_PKGNAMEPREFIX}dftd4>0:science/py-dftd4@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}msgpack>0:devel/py-msgpack@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}geometric>0:science/py-geometric@${PY_FLAVOR} USES= python USE_PYTHON= pep517 concurrent autoplist pytest # 1 tests fails, see https://github.com/MolSSI/QCEngine/issues/377#issuecomment-2191948293 +TEST_ENV= ${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} +TEST_ARGS= --disable-plugin-autoload -m "not addon and not slow" \ + --ignore=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/qcengine/tests + +PYTEST_BROKEN_TESTS= test_info # upstream issue: GCP version identification fails, see https://github.com/MolSSI/QCEngine/issues/377#issuecomment-2191948293 + NO_ARCH= yes +# tests as of 0.51.0: 100 passed, 3 skipped, 6217 deselected in 2.30s + .include diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo index 0f580c494c39..644f9eb1a034 100644 --- a/science/py-qcengine/distinfo +++ b/science/py-qcengine/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1780383484 -SHA256 (qcengine-0.50.0.tar.gz) = c76d7c4aae103a8a93a5c48cf53cd0c9d8489fd2ed85f942b8d87f3f4b2d6665 -SIZE (qcengine-0.50.0.tar.gz) = 382578 +TIMESTAMP = 1789395240 +SHA256 (qcengine-0.51.0.tar.gz) = 23a122d132329585a8add8cd023d305c0c4c1f5032bf8a7ab22273e05d7c4c0d +SIZE (qcengine-0.51.0.tar.gz) = 394272 diff --git a/science/py-qcengine/files/patch-pyproject.toml b/science/py-qcengine/files/patch-pyproject.toml index 11eb6f31e385..2706a7a32097 100644 --- a/science/py-qcengine/files/patch-pyproject.toml +++ b/science/py-qcengine/files/patch-pyproject.toml @@ -1,21 +1,21 @@ -- Remove license-files from [project] section and lower setuptools requirement -- Older setuptools (like 63.1.0 in FreeBSD) do not support license-files in [project] -- and we don't have setuptools 77.0 yet. ---- pyproject.toml.orig 2026-05-25 06:16:56 UTC +--- pyproject.toml.orig 2026-09-14 15:29:21 UTC +++ pyproject.toml @@ -1,5 +1,5 @@ [build-system] -requires = ["setuptools>=77.0", "setuptools-scm>=8.0"] -+requires = ["setuptools>=61.0", "setuptools-scm>=8.0"] ++requires = ["setuptools>=63.1.0", "setuptools-scm>=8.0"] build-backend = "setuptools.build_meta" [project.urls] @@ -16,7 +16,6 @@ authors = [ authors = [ { name="The QCArchive Development Team", email="qcarchive@molssi.org" }, ] -license-files = ["LICENSE"] readme = "README.md" classifiers = [ "Development Status :: 4 - Beta",