diff --git a/science/abinit/Makefile b/science/abinit/Makefile
index 451d43bd23ae..8abce29c2717 100644
--- a/science/abinit/Makefile
+++ b/science/abinit/Makefile
@@ -1,98 +1,98 @@
 PORTNAME=	abinit
 DISTVERSION=	9.6.2
-PORTREVISION=	1
+PORTREVISION=	2
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Full-featured atomic-scale first-principles simulation software
 WWW=		https://www.abinit.org
 
 LICENSE=	GPLv3
 LICENSE_FILE=	${WRKSRC}/COPYING
 
 ONLY_FOR_ARCHS=	amd64 powerpc64 powerpc64le
 
 BUILD_DEPENDS=	gm4:devel/m4	\
 		${PYNUMPY}	\
 		${PYTHON_PKGNAMEPREFIX}pygments>=0:textproc/py-pygments@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}pandas>0:math/py-pandas@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}graphviz>0:graphics/py-graphviz@${PY_FLAVOR}
 LIB_DEPENDS=	libelpa.so:math/elpa		\
 		libsz.so:science/libaec		\
 		libelpa.so:math/elpa		\
 		libxc.so:science/libxc		\
 		libfftw3.so:math/fftw3		\
 		libhdf5.so:science/hdf5		\
 		libxml2.so:textproc/libxml2	\
 		libnetcdf.so:science/netcdf	\
 		libxmlf90.so:textproc/xmlf90	\
 		libwannier.so:science/wannier90	\
 		libnetcdff.so:science/netcdf-fortran
 RUN_DEPENDS=	atompaw:science/atompaw
 TEST_DEPENDS=	${PYNUMPY}	\
 		libyaml>0:textproc/libyaml
 
 USES=		autoreconf:build blaslapack:netlib fortran gmake gnome localbase:ldflags	\
 		python:3.7+ shebangfix
 USE_GITHUB=	yes
 USE_GNOME=	libxml2
 SHEBANG_FILES=	config/scripts/* doc/tutorial/paral_gspw_assets/abinit.sub.*
 SHEBANG_GLOB=	*.py
 GNU_CONFIGURE=	yes
 CONFIGURE_ENV=	CC_LDFLAGS="${LDFLAGS}" CXX_LDFLAGS="${LDFLAGS}" FC_LDFLAGS="${LDFLAGS}"	\
 		H5CC="${LOCALBASE}/bin/h5cc" \
 		HDF5_CFLAGS="-I${LOCALBASE}/include" \
 		HDF5_LDFLAGS="-L${LOCALBASE}/lib -lhdf5" \
 		LINALG_FCFLAGS="-I${LOCALBASE}/include/elpa-2019.05.002/modules"	\
 		LINALG_LIBS="${BLASLIB}  ${LAPACKLIB} -lelpa"	\
 		NETCDF_FORTRAN_FCFLAGS=-I${LOCALBASE}/include	\
 		XMLF90_FCFLAGS=-I${LOCALBASE}/include	\
 		WANNIER90_LIBS="${BLASLIB}  ${LAPACKLIB} -lwannier"
 CONFIGURE_ARGS=	--with-fft --with-libxc --with-libxml2 --with-netcdf	\
 		--with-netcdf-fortran --with-wannier90 --with-xmlf90
 FCFLAGS+=	-ffree-line-length-none
 TEST_TARGET=	tests_abirules tests_buildsys
 TEST_WRKSRC=	${WRKSRC}/abichecks
 PORTDOCS=	*
 
 OPTIONS_DEFINE=			DOCS OPENMP MPI
 OPTIONS_DEFAULT=		OPENMP MPI
 
 OPENMP_CONFIGURE_ENABLE=	openmp
 OPENMP_LDFLAGS=			-lomp
 
 MPI_CONFIGURE_WITH=		mpi=yes
 # fftw3 not enabled because libfftw3_mpi is required but not packaged
 MPI_VARS=			FFLAGS+=-I${LOCALBASE}/include FCFLAGS+=-I${LOCALBASE}/include	\
 				CONFIGURE_ENV+=MPI_LIBS="`pkg-config --libs mpich` -lmpifort"	\
 				CONFIGURE_ENV+MPI_LDFLAGS="`pkg-config --libs mpich` -lmpifort"
 MPI_BUILD_DEPENDS=		mpich>0:net/mpich
 MPI_RUN_DEPENDS=		mpich>0:net/mpich
 
 .if defined(WITH_LEVMAR)
 # --with-levmar seems deprecated
 LIB_DEPENDS+=	liblevmar.so:math/levmar
 CONFIGURE_ENV+=	LEVMAR_LIBS="-llevmar ${BLASLIB} ${LAPACKLIB}"
 CONFIGURE_ARGS+=	--with-levmar
 .endif
 
 .include <bsd.port.pre.mk>
 
 .if ${GCC_DEFAULT} >= 10
 FCFLAGS+=	-fallow-argument-mismatch # see https://github.com/abinit/abinit/issues/41
 .endif
 
 pre-configure:
 	(cd ${WRKSRC} && ./autogen.sh)
 
 post-install-DOCS-on:
 	${REINPLACE_CMD} -e 's|/usr/bin/env  python|${PYTHON_CMD}|'	\
 		${WRKSRC}/doc/tutorial/paral_moldyn_assets/diag_moldyn.py
 	${RM} ${WRKSRC}/doc/tutorial/paral_moldyn_assets/diag_moldyn.py.bak
 	@${MKDIR} ${STAGEDIR}${DOCSDIR}
 	${CP} -R ${WRKSRC}/doc/tutorial ${STAGEDIR}${DOCSDIR}
 
 pre-test:
 	${TOUCH} ${TEST_WRKSRC}/make.log
 
 .include <bsd.port.post.mk>
diff --git a/science/atompaw/Makefile b/science/atompaw/Makefile
index 729f102a00f5..e2c7cf001a65 100644
--- a/science/atompaw/Makefile
+++ b/science/atompaw/Makefile
@@ -1,32 +1,32 @@
 PORTNAME=	atompaw
 DISTVERSION=	4.2.0.2
-PORTREVISION=	1
+PORTREVISION=	2
 CATEGORIES=	science
 MASTER_SITES=	http://users.wfu.edu/natalie/papers/pwpaw/
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Tool for projector augmented wave functions for molecular simulations
 WWW=		https://users.wfu.edu/natalie/papers/pwpaw/
 
 LICENSE=	GPLv3
 LICENSE_FILE=	${WRKSRC}/COPYING
 
 LIB_DEPENDS=	liblapack.so:math/lapack \
 		libblas.so:math/blas
 
 USES=		fortran gmake libtool
 GNU_CONFIGURE=	yes
 
 OPTIONS_DEFINE=		DOCS LIBXC
 OPTIONS_DEFAULT=	LIBXC
 
 LIBXC_DESC=		Build with libxc
 LIBXC_CONFIGURE_ENABLE=	libxc
 LIBXC_LIB_DEPENDS=	libxc.so:science/libxc
 
 PORTDOCS=	*
 
 PLIST_FILES=	bin/atompaw \
 		bin/graphatom
 
 .include <bsd.port.mk>
diff --git a/science/bagel/Makefile b/science/bagel/Makefile
index 60c2e72f2605..c1ca519bbba2 100644
--- a/science/bagel/Makefile
+++ b/science/bagel/Makefile
@@ -1,60 +1,60 @@
 PORTNAME=	bagel
 DISTVERSIONPREFIX=	v
 DISTVERSION=	1.2.2-132
-PORTREVISION=	1
+PORTREVISION=	2
 DISTVERSIONSUFFIX=	-g2955e4d1a
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Brilliantly Advanced General Electronic-structure Library
 WWW=		https://nubakery.org/
 
 LICENSE=	GPLv3
 LICENSE_FILE=	${WRKSRC}/COPYING
 
 BROKEN_i386=	error: static_assert failed "size_t is assumed to be the same size as unsigned long long"
 
 LIB_DEPENDS=	libboost_serialization.so:devel/boost-libs
 TEST_DEPENDS=	cblas>0:math/cblas
 
 USES=		autoreconf blaslapack:openblas compiler:c++11-lang fortran gmake libtool localbase python:build
 USE_CXXSTD=	c++11
 USE_LDCONFIG=	yes
 
 USE_GITHUB=	yes
 GH_ACCOUNT=	qsimulate-open
 
 GNU_CONFIGURE=	yes
 CONFIGURE_ARGS=	--datarootdir=${DATADIR}
 
 INSTALL_TARGET=	install-strip
 
 OPTIONS_DEFINE=			MPI LIBXC SCALAPACK SMITH # SLATER (needs a separate lib)
 OPTIONS_DEFAULT=		MPI LIBXC SCALAPACK SMITH
 
 MPI_CONFIGURE_ON=		--with-mpi=openmpi
 MPI_CONFIGURE_OFF=		--with-mpi=no
 MPI_LIB_DEPENDS=		libmpicxx.so:net/mpich # openmpi option erroneously links to mpich (due to a name clash)
 
 LIBXC_DESC=			Build DFT with libxc
 LIBXC_CONFIGURE_WITH=		libxc
 LIBXC_LIB_DEPENDS=		libxc.so:science/libxc
 
 SCALAPACK_DESC=			Use ScaLapack library for parallelized linear algebra
 SCALAPACK_CONFIGURE_ENABLE=	scalapack
 SCALAPACK_VARS=			LDFLAGS+="-lscalapack"
 SCALAPACK_VARS_OFF=		LDFLAGS+="${BLASLIB} ${LAPACKLIB}" # -llapack -lblas are a replacement of libscalapack
 SCALAPACK_LIB_DEPENDS=		libscalapack.so:math/scalapack
 SCALAPACK_IMPLIES=		MPI
 
 SMITH_DESC=			Compile SMITH generated code
 SMITH_CONFIGURE_ENABLE=		smith
 SMITH_IMPLIES=			MPI
 
 TEST_TARGET=			check
 TEST_ARGS=			LDFLAGS+="-lcblas -lblas" ${TEST_TARGET}
 
 post-test: # tests fail, see https://github.com/qsimulate-open/bagel/issues/248
 	@cd ${WRKSRC}/src && ./TestSuite --log_level=all
 
 .include <bsd.port.mk>
diff --git a/science/erkale/Makefile b/science/erkale/Makefile
index 5a47285ac273..e556c356bfea 100644
--- a/science/erkale/Makefile
+++ b/science/erkale/Makefile
@@ -1,69 +1,69 @@
 PORTNAME=	erkale
 DISTVERSION=	g20220405
-PORTREVISION=	4
+PORTREVISION=	5
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Quantum chemistry program to solve the electronic structure of atoms
 WWW=		https://github.com/susilehtola/erkale
 
 LICENSE=	GPLv2
 LICENSE_FILE=	${WRKSRC}/COPYING
 
 BROKEN_i386=	liberkale_omp.so.0.1.0: undefined reference to `__atomic_compare_exchange'
 
 BUILD_DEPENDS=	armadillo>0:math/armadillo
 LIB_DEPENDS=	libderiv.so:science/libint \
 		libgsl.so:math/gsl \
 		libhdf5.so:science/hdf5 \
 		libint.so:science/libint \
 		libsz.so:science/libaec \
 		libxc.so:science/libxc
 RUN_DEPENDS=	${LOCALBASE}/share/erkale/basis/6-21G.gbs:science/erkale-pseudopotentials
 
 FLAVORS=	parallel serial
 FLAVOR?=	${FLAVORS:[1]}
 serial_PKGNAMESUFFIX=	-serial
 
 USES=		cmake:noninja compiler:c11 fortran pkgconfig
 USE_LDCONFIG=	yes
 
 USE_GITHUB=	yes
 GH_ACCOUNT=	susilehtola
 GH_TAGNAME=	f005a9ed588d7b6fcda54648db16523419308cbd
 
 TEST_TARGET=	test
 
 CMAKE_ON=	BUILD_SHARED_LIBS
 CMAKE_ARGS=	-DERKALE_SYSTEM_LIBRARY=${DATADIR}/basis
 
 PLIST_SUB=	SUFFIX="${SUFFIX}"
 
 .if ${FLAVOR} == serial
 CMAKE_OFF=	USE_OPENMP
 .else # parallel
 CMAKE_ON+=	USE_OPENMP
 SUFFIX=		_omp
 .endif
 
 OPTIONS_SINGLE=		LINALG
 OPTIONS_SINGLE_LINALG=	NETLIB OPENBLAS
 OPTIONS_DEFAULT=	OPENBLAS
 LINALG_DESC=		Linear algebra library
 
 NETLIB_USES=		blaslapack:netlib
 NETLIB_CMAKE_ON=	-DLAPACK_LIBRARIES:STRING=-llapack -DBLAS_LIBRARIES:STRING=-lblas
 NETLIB_LDFLAGS=		${LOCALBASE}/lib/libcblas.so ${LOCALBASE}/lib/liblapack.so ${LOCALBASE}/lib/libblas.so
 NETLIB_LIB_DEPENDS=	libcblas.so:math/cblas
 NETLIB_BROKEN=		choosing NETLIB causes a conflict: openblas-0.3.7_3,1 conflicts with cblas-1.0_12 on /usr/local/include/cblas.h
 
 OPENBLAS_USES=		blaslapack:openblas
 OPENBLAS_CMAKE_ON=	-DLAPACK_LIBRARIES:STRING=-lopenblas -DBLAS_LIBRARIES:STRING=-lopenblas
 
 .if ${FLAVOR} == parallel
 post-install:
 	@${MV} ${STAGEDIR}${PREFIX}/include/erkale ${STAGEDIR}${PREFIX}/include/erkale${SUFFIX}
 	@${MV} ${STAGEDIR}${PREFIX}/bin/erkale_bastool ${STAGEDIR}${PREFIX}/bin/erkale_bastool${SUFFIX}
 .endif
 
 .include <bsd.port.mk>
diff --git a/science/helfem/Makefile b/science/helfem/Makefile
index ab460cd4002f..6581ea9e582c 100644
--- a/science/helfem/Makefile
+++ b/science/helfem/Makefile
@@ -1,31 +1,31 @@
 PORTNAME=	helfem
 DISTVERSION=	g20210912
-PORTREVISION=	6
+PORTREVISION=	7
 CATEGORIES=	science # chemistry
 
 PATCH_SITES=	https://github.com/${GH_ACCOUNT}/${GH_PROJECT}/commit/
 PATCHFILES=	4c0196c3ef3f254a22030eda787105c8a48df919.patch:-p1 # https://github.com/susilehtola/HelFEM/pull/7
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Finite element methods for electronic structure calculations
 WWW=		https://github.com/susilehtola/HelFEM
 
 LICENSE=	GPLv2
 LICENSE_FILE=	${WRKSRC}/COPYING
 
 LIB_DEPENDS=	libarmadillo.so:math/armadillo \
 		libgsl.so:math/gsl \
 		libhdf5_cpp.so:science/hdf5 \
 		libsz.so:science/libaec \
 		libxc.so:science/libxc
 
 USES=		cmake fortran
 
 USE_GITHUB=	yes
 GH_ACCOUNT=	susilehtola
 GH_PROJECT=	HelFEM
 GH_TAGNAME=	21461e9
 
 CMAKE_ON=	HELFEM_FIND_DEPS BUILD_SHARED_LIBS
 
 .include <bsd.port.mk>
diff --git a/science/jdftx/Makefile b/science/jdftx/Makefile
index 2be25efc96cc..48f98099e1a9 100644
--- a/science/jdftx/Makefile
+++ b/science/jdftx/Makefile
@@ -1,58 +1,58 @@
 PORTNAME=	jdftx
 DISTVERSIONPREFIX=	v
 DISTVERSION=	1.7.0
-PORTREVISION=	1
+PORTREVISION=	2
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Software for joint density functional theory in chemistry
 WWW=		https://jdftx.org/
 
 LICENSE=	GPLv3+
 LICENSE_FILE=	${WRKSRC}/COPYING
 
 BUILD_DEPENDS=	bash:shells/bash
 LIB_DEPENDS=	libblas.so:math/blas \
 		libcblas.so:math/cblas \
 		libfftw3.so:math/fftw3 \
 		libgsl.so:math/gsl \
 		liblapack.so:math/lapack
 RUN_DEPENDS=	bash:shells/bash
 TEST_DEPENDS=	bash:shells/bash
 
 USES=		compiler:c++11-lang cmake fortran localbase:ldflags shebangfix
 SHEBANG_GLOB=	*.sh
 SHEBANG_FILES=	scripts/*
 SHEBANG_LANG=	octave
 USE_GITHUB=	yes
 GH_ACCOUNT=	shankar1729
 USE_LDCONFIG=	yes
 
 TEST_TARGET=	test
 
 WRKSRC_SUBDIR=	${PORTNAME}
 
 CMAKE_ARGS=	-DLAPACK_LIBRARIES:STRING="-llapack -lblas"
 
 OPTIONS_DEFINE=		MPI LIBXC HDF5 SCALAPACK OCTAVE
 OPTIONS_DEFAULT=	MPI LIBXC
 
 MPI_CMAKE_BOOL=		EnableMPI
 MPI_LIB_DEPENDS=	libmpich.so:net/mpich
 
 LIBXC_DESC=		Use LibXC for additional exchange-correlation functionals
 LIBXC_CMAKE_BOOL=	EnableLibXC
 LIBXC_LIB_DEPENDS=	libxc.so:science/libxc
 
 HDF5_CMAKE_BOOL=	EnableHDF5
 HDF5_LIB_DEPENDS=	libhdf5.so:science/hdf5
 HDF5_BROKEN=		use of undeclared identifier 'H5Pset_dxpl_mpio' # https://github.com/shankar1729/jdftx/issues/37
 
 SCALAPACK_DESC=		Enable ScaLAPACK support
 SCALAPACK_CMAKE_BOOL=	EnableScaLAPACK
 SCALAPACK_LIB_DEPENDS=	libscalapack.so:math/scalapack
 
 OCTAVE_DESC=		With Octave support (only for one script: dryRunToPDB)
 OCTAVE_RUN_DEPENDS=	octave:math/octave
 
 .include <bsd.port.mk>
diff --git a/science/madness/Makefile b/science/madness/Makefile
index 43f56b2fa268..10a7c24195f5 100644
--- a/science/madness/Makefile
+++ b/science/madness/Makefile
@@ -1,35 +1,35 @@
 PORTNAME=	madness
 DISTVERSION=	0.10.1.20180823
-PORTREVISION=	12
+PORTREVISION=	13
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Multiresolution adaptive numeric environment for scientific simulation
 WWW=		https://github.com/m-a-d-n-e-s-s/madness
 
 LICENSE=	GPLv2
 LICENSE_FILE=	${WRKSRC}/LICENSE
 
 BUILD_DEPENDS=	libsysinfo>0:devel/libsysinfo
 LIB_DEPENDS=	libblas.so:math/blas \
 		liblapack.so:math/lapack \
 		libmpich.so:net/mpich \
 		libtcmalloc.so:devel/google-perftools \
 		libxc.so:science/libxc
 
 USES=		cmake compiler:c++14-lang fortran localbase:ldflags python:build
 USE_GITHUB=	yes
 GH_ACCOUNT=	m-a-d-n-e-s-s
 GH_TAGNAME=	ebb3fd7
 USE_LDCONFIG=	yes
 
 CMAKE_ARGS=	-DLAPACK_LIBRARIES:STRING="-L${LOCALBASE}/lib -llapack -lblas -L${LOCALBASE}/lib/gcc${GCC_DEFAULT} -lgcc_s" -DPYTHON_EXECUTABLE=${PYTHON_CMD}
 
 OPTIONS_DEFINE=		TBB
 #OPTIONS_DEFAULT=	TBB # oneTBB support needs to be fixed: https://github.com/m-a-d-n-e-s-s/madness/issues/366
 
 TBB_DESC=		Enables use of Intel Thread Building Blocks
 TBB_CMAKE_BOOL=		ENABLE_TBB
 TBB_LIB_DEPENDS=	libtbb.so:devel/tbb
 
 .include <bsd.port.mk>
diff --git a/science/octopus/Makefile b/science/octopus/Makefile
index 321a424cda14..48cc8f647a26 100644
--- a/science/octopus/Makefile
+++ b/science/octopus/Makefile
@@ -1,67 +1,67 @@
 PORTNAME=	octopus
 DISTVERSION=	11.4
-PORTREVISION=	1
+PORTREVISION=	2
 CATEGORIES=	science # chemistry
 MASTER_SITES=	https://octopus-code.org/download/${DISTVERSION}/
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Scientific program aimed at the ab initio virtual experimentation
 WWW=		https://octopus-code.org/wiki/Main_Page
 
 LICENSE=	GPLv2
 
 BROKEN_aarch64=	undefined reference to `__aarch64_cas8_acq_rel' #'`
 
 BUILD_DEPENDS=	bash:shells/bash
 LIB_DEPENDS=	libarpack.so:math/arpack-ng \
 		libblas.so:math/blas \
 		libfftw3.so:math/fftw3 \
 		libfontconfig.so:x11-fonts/fontconfig \
 		libfreetype.so:print/freetype2 \
 		libgd.so:graphics/gd \
 		libgmp.so:math/gmp \
 		libgsl.so:math/gsl \
 		liblapack.so:math/lapack \
 		libmpfr.so:math/mpfr \
 		libnlopt.so:math/nlopt \
 		libpng.so:graphics/png \
 		libsymspg.so:science/spglib \
 		libtiff.so:graphics/tiff \
 		libvdwxcfort.so:science/libvdwxc \
 		libwebp.so:graphics/webp \
 		libxc.so:science/libxc \
 		libyaml.so:textproc/libyaml
 
 USES=		compiler:c++14-lang fortran gmake jpeg libtool localbase:ldflags perl5 python shebangfix
 USE_CXXSTD=	c++14
 USE_LDCONFIG=	yes
 USE_GCC=	11 # pending resolution of https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=266196 (see also https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=266196)
 
 SHEBANG_FILES=	src/fdep/fortran_dependencies.pl testsuite/performance/create_combinations.py
 
 GNU_CONFIGURE=	yes
 CONFIGURE_SHELL=	${PREFIX}/bin/bash
 CONFIGURE_ARGS=	--enable-shared --disable-static
 
 LDFLAGS+=	-lsymspg
 FCFLAGS+=	-I${LOCALBASE}/include -ffree-line-length-none
 
 INSTALL_TARGET=	install-strip
 TEST_TARGET=	check-short # some tests fail, see https://gitlab.com/octopus-code/octopus/-/issues/558
 
 OPTIONS_DEFINE=			OPENMP
 OPTIONS_DEFAULT=		OPENMP
 OPENMP_CONFIGURE_ENABLE=	openmp
 
 .include <bsd.port.pre.mk>
 
 # workaround for:
 # Error: BOZ literal constant at (1) is neither a data-stmt-constant nor an actual argument to INT, REAL, DBLE, or CMPLX intrinsic function [see '-fno-allow-invalid-boz']
 .if ${GCC_DEFAULT} >= 10
 FCFLAGS+=	-fallow-argument-mismatch -fallow-invalid-boz
 .endif
 
 post-stage: # https://gitlab.com/octopus-code/octopus/issues/108
 	@${RM} ${STAGEDIR}${PREFIX}/include/yaml.h
 
 .include <bsd.port.post.mk>
diff --git a/science/openmolcas/Makefile b/science/openmolcas/Makefile
index 52cdaf1040ef..c909b16cadbb 100644
--- a/science/openmolcas/Makefile
+++ b/science/openmolcas/Makefile
@@ -1,66 +1,67 @@
 PORTNAME=	openmolcas
 DISTVERSION=	22.06
+PORTREVISION=	1
 CATEGORIES=	science # chemistry
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Quantum chemistry software package
 WWW=		https://gitlab.com/Molcas/OpenMolcas
 
 LICENSE=	LGPL21
 LICENSE_FILE=	${WRKSRC}/LICENSE
 
 BROKEN_armv7=	build breaks: Symbol 'maxfilesize' at (1) has no IMPLICIT type; did you mean 'mxfile'? - see https://gitlab.com/Molcas/OpenMolcas/-/issues/375
 BROKEN_i386=	build breaks: Symbol 'maxfilesize' at (1) has no IMPLICIT type; did you mean 'mxfile'? - see https://gitlab.com/Molcas/OpenMolcas/-/issues/375
 
 BUILD_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR} \
 		chemps2:science/chemps2
 LIB_DEPENDS=	libhdf5.so:science/hdf5 \
 		libsz.so:science/libaec \
 		libxc.so:science/libxc
 
 USES=		cmake:testing fortran python shebangfix
 USE_GCC=	yes # see https://gitlab.com/Molcas/OpenMolcas/-/issues/351
 
 USE_GITLAB=	yes
 GL_ACCOUNT=	Molcas
 GL_PROJECT=	OpenMolcas
 GL_COMMIT=	17238da5c339c41ddf14ceb88f139d57143d7a14
 
 USE_GITHUB=	nodefault
 GH_TUPLE=	Reference-LAPACK:lapack:aa631b4b:lapack/External/lapack \
 		ilyak:libefp:7d1ff5fd:libefp/External/efp \
 		mcodev31:libmsym:0c47befe:libmsym/External/libmsym \
 		libwfa:libwfa:bbe3392a:libwfa/External/libwfa
 
 SHEBANG_FILES=	sbin/help_doc sbin/help_func sbin/help_basis sbin/setup sbin/verify sbin/version
 SHEBANG_GLOB=	*.py
 
 CMAKE_ON=	CHEMPS2 EFPLIB MSYM # TODO GEN1INT - package doesn't install itself, WFA - breaks due to https://gitlab.com/conradsnicta/armadillo-code/-/issues/216
 CMAKE_ARGS=	-DEXTERNAL_LIBXC:STRING=${LOCALBASE} \
 		-DFREEBSD_PYTHON_VER:STRING=${PYTHON_VER}
 CMAKE_OFF=	BUILD_TESTING
 
 CMAKE_INSTALL_PREFIX=	${DATADIR} # installed into DATADIR because it doesn't respect UNIX file path conventions, see https://gitlab.com/Molcas/OpenMolcas/-/issues/352
 
 BINARY_ALIAS=	cpp=${CPP} # cpp is called from cmake scripts
 BINARY_ALIAS+=	python3=${PYTHON_CMD} # cpp is called from cmake scripts
 
 post-patch:
 	# fix python path
 	@${REINPLACE_CMD} -e "s|'/usr/bin/env python3'|'${PYTHON_CMD}'|" ${WRKSRC}/Tools/pymolcas/export.py
 
 post-install:
 	# remove unused static libraries, see https://gitlab.com/Molcas/OpenMolcas/-/issues/354
 	@${RM} -r ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/lib
 	# remove unnecessary fines
 	@${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/CONTRIBUTORS.md
 	@${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/LICENSE
 	# remove empty include directory
 	@${RMDIR} ${STAGEDIR}${DATADIR}/include
 	# remove empty doc directory
 	@${RMDIR} ${STAGEDIR}${DATADIR}/doc
 
 post-test: # A total of 5 test(s) failed, with 3 critical failure(s), see https://gitlab.com/Molcas/OpenMolcas/-/issues/369
 	@cd ${BUILD_WRKSRC} && ${STAGEDIR}${DATADIR}/pymolcas verify
 
 .include <bsd.port.mk>
diff --git a/science/py-gpaw/Makefile b/science/py-gpaw/Makefile
index 5a77104a693d..cb4fb09d8576 100644
--- a/science/py-gpaw/Makefile
+++ b/science/py-gpaw/Makefile
@@ -1,44 +1,45 @@
 PORTNAME=	gpaw
 DISTVERSION=	22.1.0
+PORTREVISION=	1
 CATEGORIES=	science python
 MASTER_SITES=	CHEESESHOP
 PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	DFT and beyond within the projector-augmented wave method in chemistry
 WWW=		https://wiki.fysik.dtu.dk/gpaw/
 
 LICENSE=	GPLv3+
 LICENSE_FILE=	${WRKSRC}/LICENSE
 
 BUILD_DEPENDS=	${PYNUMPY}
 LIB_DEPENDS=	libblas.so:math/blas \
 		libmpich.so:net/mpich \
 		libopenblas.so:math/openblas \
 		libxc.so:science/libxc
 RUN_DEPENDS=	${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}matplotlib>0:math/py-matplotlib@${PY_FLAVOR} \
 		${PYNUMPY} \
 		${PYTHON_PKGNAMEPREFIX}scipy>=0:science/py-scipy@${PY_FLAVOR} \
 		gpaw-setups>0:science/gpaw-setups
 
 USES=		gettext-runtime localbase python:3.7+ shebangfix
 USE_PYTHON=	distutils concurrent autoplist
 
 SHEBANG_FILES=	tools/*
 
 LDFLAGS=	-lmpi # otherwise: ImportError: /usr/local/lib/python3.8/site-packages/_gpaw.cpython-38.so: Undefined symbol "MPI_Comm_rank"
 
 post-patch:
 	@${REINPLACE_CMD} "s|'/usr/local/|'${LOCALBASE}/|" ${WRKSRC}/gpaw/__init__.py
 
 post-install:
 	@${STRIP_CMD} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/_gpaw*.so
 
 do-test: install
 	@${ECHO} "== Performing a test calculation on one CPU =="
 	@gpaw test
 	@${ECHO} "== Performing a test calculation on 8 CPUs =="
 	@gpaw -P 8 test
 
 .include <bsd.port.mk>
diff --git a/science/py-pyscf/Makefile b/science/py-pyscf/Makefile
index 9868b9f9bd1a..eeeaf1421b7c 100644
--- a/science/py-pyscf/Makefile
+++ b/science/py-pyscf/Makefile
@@ -1,44 +1,44 @@
 PORTNAME=	pyscf
 DISTVERSIONPREFIX=	v
 DISTVERSION=	2.1.0
-PORTREVISION=	1
+PORTREVISION=	2
 CATEGORIES=	science python
 PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Python module for quantum chemistry
 WWW=		https://pyscf.org/
 
 LICENSE=	BSD2CLAUSE
 LICENSE_FILE=	${WRKSRC}/LICENSE
 
 PY_DEPENDS=	${PYNUMPY} \
 		${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}h5py>=2.7:science/py-h5py@${PY_FLAVOR}
 BUILD_DEPENDS=	${PY_DEPENDS} \
 		cmake:devel/cmake-core \
 		gmake:devel/gmake
 LIB_DEPENDS=	libcint.so:science/libcint \
 		libxc.so:science/libxc \
 		libxcfun.so:science/xcfun
 RUN_DEPENDS=	${PY_DEPENDS}
 
 USES=		fortran blaslapack:openblas compiler:c++11-lang python
 USE_PYTHON=	distutils autoplist pytest
 USE_GITHUB=	yes
 
 POST_PLIST=	fix-plist
 
 TEST_ENV=	${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}
 
 post-install:
 	@${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/pyscf/lib/lib*.so
 
 fix-plist:
 	@${REINPLACE_CMD} -e 's|.*pyscf_lib_placeholder.so$$||' ${TMPPLIST}
 
 post-test:
 	@${ECHO} "==> simple test ..."
 	@${SETENV} ${TEST_ENV} ${PYTHON_CMD} ${FILESDIR}/test.py
 
 .include <bsd.port.mk>
diff --git a/science/sirius/Makefile b/science/sirius/Makefile
index 46660b6672a5..6aae457f4d03 100644
--- a/science/sirius/Makefile
+++ b/science/sirius/Makefile
@@ -1,52 +1,52 @@
 PORTNAME=	sirius
 DISTVERSIONPREFIX=	v
 DISTVERSION=	7.3.2
-PORTREVISION=	2
+PORTREVISION=	3
 CATEGORIES=	science
 PKGNAMESUFFIX=	-quantum-chemistry # other software also has the name "sirius"
 
 PATCH_SITES=	https://github.com/${GH_ACCOUNT}/${GH_PROJECT}/commit/
 PATCHFILES=	c45ef15637958885b1b299c09ec1bf9376e50ecc.patch:-p1 # https://github.com/electronic-structure/SIRIUS/pull/757
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Domain specific library for electronic structure calculations
 WWW=		https://github.com/electronic-structure/SIRIUS
 
 LICENSE=	BSD2CLAUSE
 LICENSE_FILE=	${WRKSRC}/LICENSE
 
 LIB_DEPENDS=	libcosta.so:math/costa \
 		libgsl.so:math/gsl \
 		libhdf5.so:science/hdf5 \
 		libopenblas.so:math/openblas \
 		libscalapack.so:math/scalapack \
 		libspfft.so:math/spfft \
 		libspla.so:math/spla \
 		libsymspg.so:science/spglib \
 		libxc.so:science/libxc
 
 USES=		cmake:testing compiler:c++14-lang eigen:3,test fortran pkgconfig
 USE_LDCONFIG=	yes
 
 USE_GITHUB=	yes
 GH_ACCOUNT=	electronic-structure
 GH_PROJECT=	SIRIUS
 
 OPTIONS_DEFINE=		NLCGLIB
 OPTIONS_SINGLE=		MPI
 OPTIONS_SINGLE_MPI=	MPICH OPENMPI
 OPTIONS_DEFAULT=	MPICH # NLCGLIB
 
 NLCGLIB_DESC=		Enable nlcglib
 NLCGLIB_CMAKE_BOOL=	USE_NLCGLIB
 NLCGLIB_LIB_DEPENDS=	libnlcglib.so:science/nlcglib \
 			libkokkoscore.so:devel/kokkos
 NLCGLIB_BROKEN=		build breaks, see https://github.com/electronic-structure/SIRIUS/issues/759
 
 MPICH_USES=		mpi:mpich
 
 OPENMPI_USES=		mpi:openmpi
 
 # many tests fail, see https://github.com/electronic-structure/SIRIUS/issues/760
 
 .include <bsd.port.mk>
diff --git a/science/v_sim/Makefile b/science/v_sim/Makefile
index ad3ac35dd8b8..7d9516b50826 100644
--- a/science/v_sim/Makefile
+++ b/science/v_sim/Makefile
@@ -1,102 +1,102 @@
 PORTNAME=	v_sim
 DISTVERSION=	3.8.0
-PORTREVISION=	5
+PORTREVISION=	6
 CATEGORIES=	science
 
 MAINTAINER=	thierry@FreeBSD.org
 COMMENT=	Visualization of atomic structures
 WWW=		https://gitlab.com/l_sim/v_sim
 
 LICENSE=	CeCILL
 LICENSE_NAME=	CeCILL
 LICENSE_FILE=	${WRKSRC}/COPYING
 LICENSE_PERMS=	dist-mirror dist-sell pkg-mirror pkg-sell auto-accept
 
 BUILD_DEPENDS=	p5-XML-LibXML>0:textproc/p5-XML-LibXML	\
 		libarchive>0:archivers/libarchive	\
 		xcrysden:science/xcrysden	\
 		bash:shells/bash
 LIB_DEPENDS=	libfontconfig.so:x11-fonts/fontconfig	\
 		libopenbabel.so:science/openbabel	\
 		libfreetype.so:print/freetype2	\
 		libharfbuzz.so:print/harfbuzz	\
 		libyaml.so:textproc/libyaml	\
 		libnetcdf.so:science/netcdf	\
 		libmsym.so:science/libmsym	\
 		libftgl.so:graphics/ftgl	\
 		libxc.so:science/libxc
 RUN_DEPENDS=	${PYNUMPY}	\
 		xcrysden:science/xcrysden	\
 		libarchive>0:archivers/libarchive	\
 		${PYTHON_PKGNAMEPREFIX}gobject3>0:devel/py-gobject3@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}matplotlib>0:math/py-matplotlib@${PY_FLAVOR}
 
 USES=		autoreconf blaslapack compiler:c11 fortran gl gmake gnome	\
 		libtool:keepla localbase:ldflags pkgconfig python:3.7+		\
 		shebangfix tar:bzip2 xorg
 SHEBANG_GLOB=	*.py
 USE_XORG=	x11
 USE_GNOME=	cairo gtk30 gdkpixbuf2 intltool introspection
 USE_GL=		gl glu
 USE_GITLAB=	yes
 GL_ACCOUNT=	l_sim
 GL_COMMIT=	9dc8e5a0b2f4e7237ac50a922b87d234ff56a6e5
 
 GNU_CONFIGURE=	yes
 CONFIGURE_SHELL=${LOCALBASE}/bin/bash
 CONFIGURE_ARGS=	--htmldir=${PREFIX}/share/doc --with-openbabel		\
 		--with-netcdf=${LOCALBASE} --with-etsf-file-format	\
 		--with-xsf --with-cube --with-msym=${LOCALBASE}		\
 		--with-msym-inc=-I${LOCALBASE}/include/libmsym		\
 		--with-libxc=${LOCALBASE} --enable-python-module
 CPPFLAGS+=	${CFLAGS}
 USE_LDCONFIG=	yes
 
 OPTIONS_DEFINE=	DOCS NLS EXAMPLES
 OPTIONS_SUB=	yes
 
 .if defined(WITH_DEBUG)
 CONFIGURE_ARGS+=--enable-debug-messages
 .endif
 
 .include <bsd.port.options.mk>
 
 .if ${ARCH:Mamd64*} || ${ARCH:Mpowerpc64*}
 BUILD_DEPENDS+=	abinit:science/abinit
 RUN_DEPENDS+=	abinit:science/abinit
 CONFIGURE_ARGS+=--with-abinit
 PLIST_SUB+=	AB=""
 .else
 PLIST_SUB+=	AB="@comment "
 .endif
 
 .if ${PORT_OPTIONS:MNLS}
 USES+=		gettext
 .else
 USES+=		gettext-tools
 .endif
 
 pre-configure:
 	${REINPLACE_CMD} -e 's|$${docdir}/examples|${EXAMPLESDIR}|'	\
 		${WRKSRC}/configure.ac
 	${REINPLACE_CMD} -e 's|print sys.prefix|print (sys.prefix)|'	\
 		-e 's|print sys.exec_prefix|print (sys.exec_prefix)|'	\
 		${WRKSRC}/m4/python.m4
 
 pre-configure-NLS-off:
 	${REINPLACE_CMD} -e '/^	po /d' ${WRKSRC}/Makefile.am
 
 pre-configure-DOCS-off:
 	${REINPLACE_CMD} -e '/^	Documentation/d' ${WRKSRC}/Makefile.am
 
 pre-configure-EXAMPLES-off:
 	${REINPLACE_CMD} -e '/^	examples/d'	\
 		${WRKSRC}/Makefile.am
 	${REINPLACE_CMD} -e 's|: install-v_simexamplesDATA|:|'	\
 		${WRKSRC}/lib/python/Makefile.am
 
 post-install:
 	${FIND} ${STAGEDIR}${PREFIX}/lib -type f -name "lib*.so.8.0.0" | \
 		${XARGS} ${STRIP_CMD}
 
 .include <bsd.port.mk>
diff --git a/science/votca/Makefile b/science/votca/Makefile
index 7699d9bdc944..7f094843fad3 100644
--- a/science/votca/Makefile
+++ b/science/votca/Makefile
@@ -1,66 +1,66 @@
 PORTNAME=	votca
 DISTVERSIONPREFIX=	v
 DISTVERSION=	2022
-PORTREVISION=	4
+PORTREVISION=	5
 CATEGORIES=	science
 
 PATCH_SITES=	https://github.com/${GH_ACCOUNT}/${PORTNAME}/commit/
 PATCHFILES=	078c6814797749cd1b92a2b19f0302265ccf6463.patch:-p1 # fix testsuite build
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	CSG and XTP: libraries for atomistic simulations
 WWW=		https://github.com/votca/votca
 
 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 \
 		${PY_DEPENDS}
 LIB_DEPENDS=	libboost_program_options.so:devel/boost-libs \
 		libecpint.so:science/libecpint \
 		libexpat.so:textproc/expat2 \
 		libfftw3.so:math/fftw3 \
 		libgromacs_d.so:science/gromacs \
 		libhdf5.so:science/hdf5 \
 		libint2.so:science/libint2 \
 		libsz.so:science/libaec \
 		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_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
 
 CMAKE_ON=	BUILD_XTP
 CMAKE_ARGS=	-DLOCALBASE=${LOCALBASE} -DPython_EXECUTABLE=${PYTHON_CMD}
 
 OPTIONS_DEFINE=		APPS
 OPTIONS_DEFAULT=	APPS
 OPTIONS_SUB=		yes
 
 APPS_DESC=		Build applications
 APPS_CMAKE_BOOL=	BUILD_CSGAPPS
 
 do-test:
 	@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} && \
 		${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} test
 
 .include <bsd.port.mk>