science/votca: Update 2021.1 -> 2021.2

Reported by:	portscout

science/votca/Makefile

@@ -1,6 +1,6 @@
 PORTNAME=	votca
 DISTVERSIONPREFIX=	v
-DISTVERSION=	2021.1
+DISTVERSION=	2021.2
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
@@ -10,9 +10,12 @@ LICENSE=	APACHE20
 
 BROKEN_i386=	undefined reference to `__atomic_load'
 
+PY_DEPENDS=	${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}lxml>0:devel/py-lxml@${PY_FLAVOR} \
+		rdkit>0:science/rdkit
 BUILD_DEPENDS=	bash:shells/bash \
-		lmp:science/lammps
-RUN_DEPENDS=	bash:shells/bash
+		lmp:science/lammps \
+		${PY_DEPENDS}
 LIB_DEPENDS=	libboost_program_options.so:devel/boost-libs \
 		libecpint.so:science/libecpint \
 		libexpat.so:textproc/expat2 \
@@ -22,18 +25,22 @@ LIB_DEPENDS=	libboost_program_options.so:devel/boost-libs \
 		libint2.so:science/libint2 \
 		libsz.so:science/szip \
 		libxc.so:science/libxc
+RUN_DEPENDS=	bash:shells/bash \
+		${PYNUMPY} \
+		${PY_DEPENDS}
+TEST_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR}
 
 USES=		cmake compiler:c++14-lang eigen:3 perl5 pkgconfig python:run \
 		shebangfix
 USE_LDCONFIG=	yes
 
 USE_GITHUB=	yes
 GH_TUPLE=	\
-		votca:tools:6c83772:tools/tools \
-		votca:csg:253f1e5:csg/csg \
-		votca:xtp:9df5eb4:xtp/xtp \
-		votca:csg-tutorials:0bbe9db:csg_tutorials/csg-tutorials \
-		votca:xtp-tutorials:4e36006:xtp_tutorials/xtp-tutorials
+		votca:tools:9c102e0:tools/tools \
+		votca:csg:da5c1dc:csg/csg \
+		votca:xtp:2a31d70:xtp/xtp \
+		votca:csg-tutorials:2b7b657:csg_tutorials/csg-tutorials \
+		votca:xtp-tutorials:8576616:xtp_tutorials/xtp-tutorials
 
 SHEBANG_GLOB=	*.sh *.pl *.py
 SHEBANG_FILES=	csg/scripts/csg_call.in csg/scripts/csg_inverse.in \
@@ -42,6 +49,7 @@ SHEBANG_FILES=	csg/scripts/csg_call.in csg/scripts/csg_inverse.in \
 		xtp/scripts/xtp_qmmm2qm.in
 
 CMAKE_ON=	BUILD_XTP
+CMAKE_ARGS=	-DPython_EXECUTABLE=${PYTHON_CMD}
 
 OPTIONS_DEFINE=		APPS
 OPTIONS_DEFAULT=	APPS
@@ -50,7 +58,7 @@ OPTIONS_SUB=		yes
 APPS_DESC=		Build applications
 APPS_CMAKE_BOOL=	BUILD_CSGAPPS
 
-do-test:
+do-test: # 6 testscases are known to fail: https://github.com/votca/votca/issues/760
 	@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} && \

science/votca/distinfo

@@ -1,13 +1,13 @@
-TIMESTAMP = 1626645948
-SHA256 (votca-votca-v2021.1_GH0.tar.gz) = 09b2a3cc7f06cf4dc70c33e2856b49455c3f5dae90191012342f8994800e3e3b
-SIZE (votca-votca-v2021.1_GH0.tar.gz) = 43583
-SHA256 (votca-tools-6c83772_GH0.tar.gz) = e07fe43baea7113cd92eb7a942f877976204075a968d69db81a55fec3e392891
-SIZE (votca-tools-6c83772_GH0.tar.gz) = 114796
-SHA256 (votca-csg-253f1e5_GH0.tar.gz) = 5395e0dcf088497fdfe8ac72e3544cda971b9398744a533eb61b4c073aab7f52
-SIZE (votca-csg-253f1e5_GH0.tar.gz) = 4301555
-SHA256 (votca-xtp-9df5eb4_GH0.tar.gz) = 15801909f517f401e616fbd37988f8ddcb786d9fd01fef86d1e4a6bc34f8da47
-SIZE (votca-xtp-9df5eb4_GH0.tar.gz) = 2249637
-SHA256 (votca-csg-tutorials-0bbe9db_GH0.tar.gz) = 6e4457f9b6741c443ff0b004c8c6b1eea4f8a83cfdc71d5a755597ae80c9de24
-SIZE (votca-csg-tutorials-0bbe9db_GH0.tar.gz) = 5945729
-SHA256 (votca-xtp-tutorials-4e36006_GH0.tar.gz) = 81ad6fe78c7ff3601ad5f6c570dc0369dd418f24d1e4db262239802c985cca78
-SIZE (votca-xtp-tutorials-4e36006_GH0.tar.gz) = 46207064
+TIMESTAMP = 1632432084
+SHA256 (votca-votca-v2021.2_GH0.tar.gz) = a6f453e33db511131301c39d4d52ec83a6f1f2b5fecc7a1c982e74579288cc13
+SIZE (votca-votca-v2021.2_GH0.tar.gz) = 43580
+SHA256 (votca-tools-9c102e0_GH0.tar.gz) = 56bca822b17c1480949092b029e56f85a42a3538efed82267f86817f22a466d5
+SIZE (votca-tools-9c102e0_GH0.tar.gz) = 118104
+SHA256 (votca-csg-da5c1dc_GH0.tar.gz) = 5cbd83be727c0667b41059305003d17e63c9988ffea50053f26b29454aa66c11
+SIZE (votca-csg-da5c1dc_GH0.tar.gz) = 4321436
+SHA256 (votca-xtp-2a31d70_GH0.tar.gz) = 3fc4847b13ed7de3481338597381aac4b0b4ce403b32397dd29f7dcac02c7d74
+SIZE (votca-xtp-2a31d70_GH0.tar.gz) = 2249718
+SHA256 (votca-csg-tutorials-2b7b657_GH0.tar.gz) = 07445122641bd00d44099cd32f4dc5162115f48f3e79bf405e536d346ac68d0a
+SIZE (votca-csg-tutorials-2b7b657_GH0.tar.gz) = 5986504
+SHA256 (votca-xtp-tutorials-8576616_GH0.tar.gz) = b9126b21c08c2fbede1edfc2da926aa319475cecd101f36f2522fad8bdc9c046
+SIZE (votca-xtp-tutorials-8576616_GH0.tar.gz) = 46192744