git: 2d4e6819e99b - main - science/py-qcengine: Update 0.19.0 -> 0.20.1; Add test target
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Date: Sat, 16 Oct 2021 23:56:29 UTC
The branch main has been updated by yuri:
URL: https://cgit.FreeBSD.org/ports/commit/?id=2d4e6819e99b04282e962afbf2acf31ef963d3a9
commit 2d4e6819e99b04282e962afbf2acf31ef963d3a9
Author: Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2021-10-16 22:51:41 +0000
Commit: Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2021-10-16 23:56:19 +0000
science/py-qcengine: Update 0.19.0 -> 0.20.1; Add test target
Reported by: portscout
---
science/py-qcengine/Makefile | 15 ++++++++++++---
science/py-qcengine/distinfo | 6 +++---
2 files changed, 15 insertions(+), 6 deletions(-)
diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile
index 3a58c0475f98..83fc44f7d601 100644
--- a/science/py-qcengine/Makefile
+++ b/science/py-qcengine/Makefile
@@ -1,5 +1,5 @@
PORTNAME= qcengine
-DISTVERSION= 0.19.0
+DISTVERSION= 0.20.1
CATEGORIES= science python # chemistry
MASTER_SITES= CHEESESHOP
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
@@ -12,13 +12,22 @@ LICENSE_FILE= ${WRKSRC}/LICENSE
RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \
- ${PYTHON_PKGNAMEPREFIX}pydantic>=1.0.0:devel/py-pydantic@${PY_FLAVOR} \
- ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.19.0:science/py-qcelemental@${PY_FLAVOR} \
+ ${PYTHON_PKGNAMEPREFIX}pydantic>=1.8.2:devel/py-pydantic@${PY_FLAVOR} \
+ ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.23.0:science/py-qcelemental@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR}
+TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \
+ nwchem:science/nwchem \
+ rdkit>0:science/rdkit \
+ ${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${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:3.6+
USE_PYTHON= distutils concurrent autoplist
NO_ARCH= yes
+do-test:
+ @cd ${WRKSRC} && pytest -rs --pyargs qcengine
+
.include <bsd.port.mk>
diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo
index de857761237e..8d3c05e028ec 100644
--- a/science/py-qcengine/distinfo
+++ b/science/py-qcengine/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1621266748
-SHA256 (qcengine-0.19.0.tar.gz) = 32c29edd82dbacdcfa3b334f3b5672115d960c733c7a055b8fac86011dc8e953
-SIZE (qcengine-0.19.0.tar.gz) = 207270
+TIMESTAMP = 1634424002
+SHA256 (qcengine-0.20.1.tar.gz) = 859c44edbd1b3b1fc1f0acf8720042ef0576dce8a4471c2b759e1443c1bfca18
+SIZE (qcengine-0.20.1.tar.gz) = 255160