Date: Tue, 02 Jun 2026 07:07:09 +0000 From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: c9eced0cb422 - main - science/py-qcengine: update 0.=?utf-8?Q?30.0 =E2=86=92?= 0.50.0 Message-ID: <6a1e811d.2134d.27730cb7@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=c9eced0cb422cef2b379b1dae1e68bdbffab71e2 commit c9eced0cb422cef2b379b1dae1e68bdbffab71e2 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2026-06-02 07:04:55 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2026-06-02 07:06:48 +0000 science/py-qcengine: update 0.30.0 → 0.50.0 --- science/py-qcengine/Makefile | 15 +++++++++------ science/py-qcengine/distinfo | 6 +++--- science/py-qcengine/files/patch-pyproject.toml | 21 +++++++++++++++++++++ 3 files changed, 33 insertions(+), 9 deletions(-) diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile index b52185255728..483b22fa335d 100644 --- a/science/py-qcengine/Makefile +++ b/science/py-qcengine/Makefile @@ -1,6 +1,5 @@ PORTNAME= qcengine -DISTVERSION= 0.30.0 -PORTREVISION= 5 +DISTVERSION= 0.50.0 CATEGORIES= science python # chemistry MASTER_SITES= PYPI PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} @@ -12,10 +11,15 @@ WWW= https://github.com/MolSSI/QCEngine LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>=61.0:devel/py-setuptools@${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} \ - ${PYTHON_PKGNAMEPREFIX}pydantic2>=1.8.2:devel/py-pydantic2@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.24.0:science/py-qcelemental@${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 \ @@ -33,10 +37,9 @@ TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${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} - # last dependencies above are for specific quantum chemistry packages to test with TODO torchani,openmm,torsiondrive,mdi USES= python -USE_PYTHON= distutils concurrent autoplist pytest # 1 tests fails, see https://github.com/MolSSI/QCEngine/issues/377#issuecomment-2191948293 +USE_PYTHON= pep517 concurrent autoplist pytest # 1 tests fails, see https://github.com/MolSSI/QCEngine/issues/377#issuecomment-2191948293 NO_ARCH= yes diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo index 845551d558cd..0f580c494c39 100644 --- a/science/py-qcengine/distinfo +++ b/science/py-qcengine/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1719394490 -SHA256 (qcengine-0.30.0.tar.gz) = ba62d34dbcf487e8368f6c19762a19e1c5f06af7e705f6c583c0632b35bccf7d -SIZE (qcengine-0.30.0.tar.gz) = 308199 +TIMESTAMP = 1780383484 +SHA256 (qcengine-0.50.0.tar.gz) = c76d7c4aae103a8a93a5c48cf53cd0c9d8489fd2ed85f942b8d87f3f4b2d6665 +SIZE (qcengine-0.50.0.tar.gz) = 382578 diff --git a/science/py-qcengine/files/patch-pyproject.toml b/science/py-qcengine/files/patch-pyproject.toml new file mode 100644 index 000000000000..11eb6f31e385 --- /dev/null +++ b/science/py-qcengine/files/patch-pyproject.toml @@ -0,0 +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 +@@ -1,5 +1,5 @@ + [build-system] +-requires = ["setuptools>=77.0", "setuptools-scm>=8.0"] ++requires = ["setuptools>=61.0", "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",home | help
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