git: 423db3f5b02b - main - science/votca: update 2022.1 → 2023

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=423db3f5b02b6e269946e7ee90be6bfcf542b329

commit 423db3f5b02b6e269946e7ee90be6bfcf542b329
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2023-11-19 07:40:57 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2023-11-19 09:36:25 +0000

    science/votca: update 2022.1 → 2023
    
    Reported by:    portscout
---
 science/votca/Makefile | 25 +++++++++++++++----------
 science/votca/distinfo |  8 +++-----
 2 files changed, 18 insertions(+), 15 deletions(-)

diff --git a/science/votca/Makefile b/science/votca/Makefile
index 4ad7b95b87f3..b98dbd0c6243 100644
--- a/science/votca/Makefile
+++ b/science/votca/Makefile
@@ -1,7 +1,6 @@
 PORTNAME=	votca
 DISTVERSIONPREFIX=	v
-DISTVERSION=	2022.1
-PORTREVISION=	1
+DISTVERSION=	2023
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
@@ -12,8 +11,11 @@ LICENSE=	APACHE20
 
 BROKEN_i386=	undefined reference to `__atomic_load'
 
-PY_DEPENDS=	${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
+PY_DEPENDS=	\
+		${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}lxml>0:devel/py-lxml@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}xmltodict>0:devel/py-xmltodict@${PY_FLAVOR} \
 		rdkit>0:science/rdkit
 BUILD_DEPENDS=	bash:shells/bash \
 		lmp:science/lammps \
@@ -38,17 +40,20 @@ USE_GITHUB=	yes
 USE_LDCONFIG=	yes
 
 SHEBANG_GLOB=	*.sh *.pl *.py
-SHEBANG_FILES=	csg/scripts/csg_call.in csg/scripts/csg_inverse.in \
-		tools/scripts/votca_compare.in tools/scripts/votca_help2doc.in \
-		xtp/scripts/xtp_update_mapfile.in xtp/scripts/xtp_basisset.in xtp/share/benchmark/xtp_benchmark.in xtp/scripts/xtp_autogen_mapping.in \
-		xtp/scripts/xtp_modify_jobfile.in \
-		xtp/scripts/xtp_qmmm2qm.in
+SHEBANG_FILES=	csg/scripts/csg_call csg/scripts/csg_inverse \
+		tools/scripts/votca_compare tools/scripts/votca_help2doc \
+		xtp/scripts/xtp_update_mapfile xtp/scripts/xtp_basisset xtp/share/benchmark/xtp_benchmark xtp/scripts/xtp_autogen_mapping \
+		xtp/scripts/xtp_modify_jobfile \
+		xtp/scripts/xtp_qmmm2qm
 
 CXXFLAGS+=	-DBOOST_TIMER_ENABLE_DEPRECATED
 
-CMAKE_ON=	BUILD_XTP
+CMAKE_ON=	BUILD_XTP \
+		CMAKE_DISABLE_FIND_PACKAGE_SPHINX
 CMAKE_ARGS=	-DLOCALBASE=${LOCALBASE} -DPython_EXECUTABLE=${PYTHON_CMD}
 
+BINARY_ALIAS=	python3=${PYTHON_CMD}
+
 OPTIONS_DEFINE=		APPS
 OPTIONS_DEFAULT=	APPS
 OPTIONS_SUB=		yes
@@ -56,7 +61,7 @@ OPTIONS_SUB=		yes
 APPS_DESC=		Build applications
 APPS_CMAKE_BOOL=	BUILD_CSGAPPS
 
-do-test: # 2 tests fail, see https://github.com/votca/votca/issues/1073
+do-test: # several tests fail, see https://github.com/votca/votca/issues/1098
 	@cd ${BUILD_WRKSRC} && \
 		${SETENV} ${CONFIGURE_ENV} ${CMAKE_BIN} ${CMAKE_ARGS} -DENABLE_TESTING:BOOL=ON ${CMAKE_SOURCE_PATH} && \
 		${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} ${ALL_TARGET} && \
diff --git a/science/votca/distinfo b/science/votca/distinfo
index b82056094208..290988537be4 100644
--- a/science/votca/distinfo
+++ b/science/votca/distinfo
@@ -1,5 +1,3 @@
-TIMESTAMP = 1686102306
-SHA256 (votca-votca-v2022.1_GH0.tar.gz) = 4710a7552f94789936324d76d2e0830b576de8d3f1c605748e2d20947d018100
-SIZE (votca-votca-v2022.1_GH0.tar.gz) = 61692029
-SHA256 (078c6814797749cd1b92a2b19f0302265ccf6463.patch) = 28d3c13695c1b7dcc9b5be5aac5d246493e082d86dc8b078cc36ca8d6c8aabcc
-SIZE (078c6814797749cd1b92a2b19f0302265ccf6463.patch) = 2437
+TIMESTAMP = 1700276734
+SHA256 (votca-votca-v2023_GH0.tar.gz) = ac78d2eb5a6694b76878d2ab1ec86bb161765143a447cc23905cdcb2bb6743be
+SIZE (votca-votca-v2023_GH0.tar.gz) = 38975119