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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2022-11-15 02:13:58 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2022-11-15 03:06:48 +0000 |
| commit | b0a35ccbdf56bff6f5b8542e2961e411eba92b4c (patch) | |
| tree | 49185da9026571ee2c016b2365154c9e6608b80c | |
| parent | cd3d8ed6d30130940e7c3b36210e791d49310e36 (diff) | |
| download | ports-b0a35ccbdf56bff6f5b8542e2961e411eba92b4c.tar.gz ports-b0a35ccbdf56bff6f5b8542e2961e411eba92b4c.zip | |
science/py-qcengine: Update 0.24.1 -> 0.25.0
Reported by: portscout
| -rw-r--r-- | science/py-qcengine/Makefile | 7 | ||||
| -rw-r--r-- | science/py-qcengine/distinfo | 6 |
2 files changed, 8 insertions, 5 deletions
diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile index 285572abb428..fa03f6ece4ac 100644 --- a/science/py-qcengine/Makefile +++ b/science/py-qcengine/Makefile @@ -1,5 +1,5 @@ PORTNAME= qcengine -DISTVERSION= 0.24.1 +DISTVERSION= 0.25.0 CATEGORIES= science python # chemistry MASTER_SITES= CHEESESHOP PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} @@ -17,14 +17,17 @@ RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLA ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.24.0:science/py-qcelemental@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR} TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \ + mopac>0:science/mopac \ + mrchem:science/${PYTHON_PKGNAMEPREFIX}mrchem \ nwchem:science/nwchem \ rdkit>0:science/rdkit \ + xtb:science/xtb \ ${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${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,mopac,openmm,psi4,torsiondrive,mdi USES= python:3.8+ -USE_PYTHON= distutils concurrent autoplist pytest # 7 tests fail, see https://github.com/MolSSI/QCEngine/issues/377 +USE_PYTHON= distutils concurrent autoplist pytest # 1 test fails, see https://github.com/MolSSI/QCEngine/issues/377 NO_ARCH= yes diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo index 84eae5dec596..c45bf9034e72 100644 --- a/science/py-qcengine/distinfo +++ b/science/py-qcengine/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1664514799 -SHA256 (qcengine-0.24.1.tar.gz) = 2943866c641dd5f7d73644225bcc9e53155a9423807ddf2706ff679e4f608955 -SIZE (qcengine-0.24.1.tar.gz) = 285110 +TIMESTAMP = 1668389932 +SHA256 (qcengine-0.25.0.tar.gz) = 55c0d578a0751427fd38287fef75d88eb87cc5b2134faed5ae9cead235c03452 +SIZE (qcengine-0.25.0.tar.gz) = 299697 |