diff --git a/science/cp2k/Makefile b/science/cp2k/Makefile
index 2ab7472836f2..e3ae9b25e992 100644
--- a/science/cp2k/Makefile
+++ b/science/cp2k/Makefile
@@ -1,114 +1,117 @@
 PORTNAME=	cp2k
 DISTVERSIONPREFIX=	v
-DISTVERSION=	9.1.0
+DISTVERSION=	2022.1
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Quantum chemistry and solid state physics software package
 
 LICENSE=	GPLv2+
 LICENSE_FILE=	${WRKSRC}/LICENSE
 
 BUILD_DEPENDS=	fypp:devel/py-fypp@${PY_FLAVOR}
 LIB_DEPENDS=	libblas.so:math/blas \
 		libfftw3.so:math/fftw3 \
 		liblapack.so:math/lapack
 RUN_DEPENDS=	cp2k-data>0:science/cp2k-data
 TEST_DEPENDS=	bash:shells/bash
 
 USES=		fortran gmake localbase:ldflags python:build shebangfix tar:bz2
 
 USE_GITHUB=	yes
-GH_TUPLE=	cp2k:dbcsr:f4df17b:cp2k_dbcsr/exts/dbcsr \
+GH_TUPLE=	cp2k:dbcsr:c134996:cp2k_dbcsr/exts/dbcsr \
 		pseewald:fprettify:71781aa:pseewald_fprettify/tools/prettify/fprettify
 
 SHEBANG_FILES=	tools/regtesting/do_regtest
 
 GCC_VERSION=	${GCC_DEFAULT} # ${_USE_GCC}
 
 MAKE_ARGS=	XARCH=FreeBSD-gfortran VERSION=${VERSION} FC=gfortran${GCC_VERSION} CC=${CC} LD=gfortran${GCC_VERSION} \
 		DATA_DIR=${DATADIR}
 
 BINARY_ALIAS=	python=${PYTHON_CMD} python3=${PYTHON_CMD} make=${GMAKE} # make - only for tests
 
 OPTIONS_DEFINE=		LIBINT
 OPTIONS_SINGLE=		MULTIPROCESSING
 OPTIONS_SINGLE_MULTIPROCESSING=		SERIAL OPENMP MPI OPENMP_MPI # for the complete list see https://github.com/cp2k/cp2k/blob/master/INSTALL.md
 OPTIONS_DEFAULT=	LIBINT OPENMP
 MULTIPROCESSING_DESC=	Multiprocessing
 
 LIBINT_DESC=		Use libint to evaluate integrals
 LIBINT_LIB_DEPENDS=	libint.so:science/libint
 
 SERIAL_DESC=		Single core (no multiprocessing)
 SERIAL_VARS=		VERSION=sopt EFFECTIVE_VERSION=ssmp # now is a flavor of ssmp with NUM_THEADS=1
 SERIAL_CFLAGS=		${OPENMP_CFLAGS}
 SERIAL_CXXFLAGS=	${OPENMP_CXXFLAGS}
 SERIAL_LDFLAGS=		${OPENMP_LDFLAGS}
 SERIAL_PLIST_FILES=	${EXECUTABLES_CORE:C/(.*)/bin\/\1.${VERSION}/} # symlinks
 
 OPENMP_VARS=		VERSION=ssmp EFFECTIVE_VERSION=ssmp
 OPENMP_CFLAGS=		-fopenmp
 OPENMP_CXXFLAGS=	-fopenmp
 OPENMP_LDFLAGS=		/usr/lib/libgomp.so
 
 MPI_VARS=		VERSION=popt EFFECTIVE_VERSION=psmp # now is a flavor of psmp with NUM_THEADS=1
 MPI_LIB_DEPENDS=	libmpich.so:net/mpich \
 			libscalapack.so:math/scalapack
 MPI_LDFLAGS=		-lmpifort
 MPI_PLIST_FILES=	${EXECUTABLES_CORE:C/(.*)/bin\/\1.${VERSION}/} # symlinks
 MPI_BROKEN=		https://github.com/cp2k/cp2k/issues/2128
 
 OPENMP_MPI_DESC=	Enable both OpenMP and MPI
 OPENMP_MPI_VARS=	VERSION=psmp EFFECTIVE_VERSION=psmp
 OPENMP_MPI_CFLAGS=	${OPENMP_CFLAGS}
 OPENMP_MPI_CXXFLAGS=	${OPENMP_CXXFLAGS}
 OPENMP_MPI_LDFLAGS=	${OPENMP_LDFLAGS}
 OPENMP_MPI_LIB_DEPENDS=	${MPI_LIB_DEPENDS}
 OPENMP_MPI_LDFLAGS=	${MPI_LDFLAGS}
 OPENMP_MPI_BROKEN=	https://github.com/cp2k/cp2k/issues/2128
 
 EXECUTABLES_CORE=	cp2k cp2k_shell
 EXECUTABLES_EXTRA=	dumpdcd graph grid_miniapp xyz2dcd
 EXECUTABLES=		${EXECUTABLES_CORE} ${EXECUTABLES_EXTRA}
 
 PLIST_FILES=		${EXECUTABLES:C/(.*)/bin\/\1.${EFFECTIVE_VERSION}/}
 
 .include <bsd.port.options.mk>
 
 .if ${PORT_OPTIONS:MOPENMP} || ${PORT_OPTIONS:MOPENMP_MPI}
 pre-configure:
 	@if [ ! -e ${LOCALBASE}/lib/libfftw3_omp.so ] ; then \
 	  ${ECHO_MSG} "The OPENMP and OPENMP_MPI options require math/fftw3" ; \
 	  ${ECHO_MSG} "to be built and installed with the OPENMP option ON" ; \
 	  exit 1; \
 	fi
 .endif
 
 post-patch:
 	@${REINPLACE_CMD} -i '' 's|LIBS.*=.*|& ${LDFLAGS}|; s|^FCFLAGS.*=.*|& -I${LOCALBASE}/include|; s| -march=native||' ${WRKSRC}/arch/FreeBSD-*
 
-pre-build:
+xpre-build:
 	@${ECHO} ${PORTVERSION} > ${WRKSRC}/REVISION
 
 do-install:
 .for e in ${EXECUTABLES}
 	${INSTALL_PROGRAM} ${WRKSRC}/exe/*/${e}.${EFFECTIVE_VERSION} ${STAGEDIR}${PREFIX}/bin
 .endfor
 
 do-install-SERIAL-on:
 .for e in ${EXECUTABLES_CORE}
 	cd ${STAGEDIR}${PREFIX}/bin && ${LN} -s ${e}.${EFFECTIVE_VERSION} ${e}.${VERSION}
 .endfor
 
-do-test: # fails to run: some Linux-only commands are present
+do-test: # fails to run: some Linux-only commands are present, also /usr/local/bin/ar: invalid option -- /
 	@cd ${WRKSRC} && \
+		${TOUCH} arch/local.${EFFECTIVE_VERSION} && \
 		${SETENV} ${MAKE_ENV} ./tools/regtesting/do_regtest -maxtasks 8
 
 .include <bsd.port.pre.mk>
 
 .  if ${GCC_DEFAULT} >= 10 # only needed when MPI is on, but flags aren't passed into DBCSR sub-project, see https://github.com/cp2k/cp2k/issues/2128
 FCFLAGS+=	-fallow-argument-mismatch
 .  endif
 
+# build instructions: https://github.com/cp2k/cp2k/blob/master/INSTALL.md
+
 .include <bsd.port.post.mk>
diff --git a/science/cp2k/distinfo b/science/cp2k/distinfo
index 7a156377fd8e..0f6ba7195369 100644
--- a/science/cp2k/distinfo
+++ b/science/cp2k/distinfo
@@ -1,7 +1,7 @@
-TIMESTAMP = 1653344192
-SHA256 (cp2k-cp2k-v9.1.0_GH0.tar.gz) = e0cd859e506435a38454eeaaa3bc2c1656ffd5d22698062957c84f8b4f426126
-SIZE (cp2k-cp2k-v9.1.0_GH0.tar.gz) = 76638939
-SHA256 (cp2k-dbcsr-f4df17b_GH0.tar.gz) = 997d143729028cb43c165c7bab85159a2ab485e9b9f2076129156c69eb67d82d
-SIZE (cp2k-dbcsr-f4df17b_GH0.tar.gz) = 2663121
+TIMESTAMP = 1657410607
+SHA256 (cp2k-cp2k-v2022.1_GH0.tar.gz) = 10c0e31bc67bd4871c61047c5f990eb6dac44c6237c3a0b75047a99207021986
+SIZE (cp2k-cp2k-v2022.1_GH0.tar.gz) = 76905358
+SHA256 (cp2k-dbcsr-c134996_GH0.tar.gz) = bfaed28798ce3d0312d857d09a79911fd3db0b5c8ae0a02d0f210de129d53686
+SIZE (cp2k-dbcsr-c134996_GH0.tar.gz) = 2681082
 SHA256 (pseewald-fprettify-71781aa_GH0.tar.gz) = 4115e800c24cc66da569245bee97ea4db18833c8a63d97769c866d2384cbbfb5
 SIZE (pseewald-fprettify-71781aa_GH0.tar.gz) = 155272
diff --git a/science/cp2k/files/patch-Makefile b/science/cp2k/files/patch-Makefile
index 056ff23a727e..ca2931463fe2 100644
--- a/science/cp2k/files/patch-Makefile
+++ b/science/cp2k/files/patch-Makefile
@@ -1,106 +1,106 @@
---- Makefile.orig	2021-12-31 09:29:59 UTC
+--- Makefile.orig	2022-07-08 20:23:24 UTC
 +++ Makefile
 @@ -11,7 +11,7 @@ CP2KHOME     := $(abspath $(shell pwd))
  export CP2KHOME
  endif
  
 -ARCH         := local
 +XARCH         := local
  export VERSION=ssmp
  
  MAKEFILE     := $(CP2KHOME)/Makefile
 @@ -26,7 +26,7 @@ PRETTYOBJDIR := $(CP2KHOME)/obj/prettified
  DOXIFYOBJDIR := $(CP2KHOME)/obj/doxified
  TOOLSRC      := $(CP2KHOME)/tools
  SRCDIR       := $(CP2KHOME)/src
 -EXEDIR       := $(MAINEXEDIR)/$(ARCH)
 +EXEDIR       := $(MAINEXEDIR)/$(XARCH)
  REVISION     := $(shell $(CP2KHOME)/tools/build_utils/get_revision_number $(SRCDIR))
  
  EXTSDIR      := exts
 @@ -48,15 +48,15 @@ EXE_NAMES := $(basename $(notdir $(ALL_EXE_FILES)))
  # this only happens on stage 3 and 4
  ifneq ($(ONEVERSION),)
  MODDEPS = "lower"
 -include $(ARCHDIR)/$(ARCH).$(ONEVERSION)
 -LIBDIR  := $(MAINLIBDIR)/$(ARCH)/$(ONEVERSION)
 +include $(ARCHDIR)/$(XARCH).$(ONEVERSION)
 +LIBDIR  := $(MAINLIBDIR)/$(XARCH)/$(ONEVERSION)
  PKGCONFIGDIR  := $(LIBDIR)/pkgconfig
  PKGCONFIG  := $(PKGCONFIGDIR)/libcp2k.pc
  LIBEXTSDIR := $(LIBDIR)/$(EXTSDIR)
 -OBJDIR  := $(MAINOBJDIR)/$(ARCH)/$(ONEVERSION)
 +OBJDIR  := $(MAINOBJDIR)/$(XARCH)/$(ONEVERSION)
  OBJEXTSDIR := $(OBJDIR)/$(EXTSDIR)
  OBJEXTSINCL := $(foreach dir,$(EXTSPACKAGES),-I'$(OBJEXTSDIR)/$(dir)')
 -TSTDIR     := $(MAINTSTDIR)/$(ARCH)/$(ONEVERSION)
 +TSTDIR     := $(MAINTSTDIR)/$(XARCH)/$(ONEVERSION)
- ifeq ($(OFFLOAD_CC),)
- EXE_NAMES := $(basename $(notdir $(filter-out %.cu, $(ALL_EXE_FILES))))
- endif
-@@ -159,7 +159,7 @@ all: makedep | dirs exts
+ ifneq ($(LD_SHARED),)
+ 	ARCHIVE_EXT := .so
+ else
+@@ -144,7 +144,7 @@ all: makedep | dirs exts
  
  # compilation for testing happens here
  test: dirs makedep all
 -	@$(TOOLSRC)/regtesting/print_environment.sh $(ARCH) $(ONEVERSION)
 +	@$(TOOLSRC)/regtesting/print_environment.sh $(XARCH) $(ONEVERSION)
  	@+$(MAKE) --no-print-directory -C $(TSTDIR) -f $(MAKEFILE) test INCLUDE_DEPS=true
  
  testbg: dirs makedep all
-@@ -263,11 +263,11 @@ $(EXEDIR)/cp2k_shell.$(ONEVERSION): $(EXEDIR)/cp2k.$(O
+@@ -250,11 +250,11 @@ $(EXEDIR)/cp2k_shell.$(ONEVERSION): $(EXEDIR)/cp2k.$(O
  	cd $(EXEDIR); ln -sf cp2k.$(ONEVERSION) cp2k_shell.$(ONEVERSION)
  
  test:
 -	@$(TOOLSRC)/regtesting/do_regtest.py $(ARCH) $(ONEVERSION) $(TESTOPTS)
 +	@$(TOOLSRC)/regtesting/do_regtest.py $(XARCH) $(ONEVERSION) $(TESTOPTS)
  
  testbg:
  	@echo "testing: $(ONEVERSION) : full log in $(TSTDIR)/regtest.log "
 -	@$(TOOLSRC)/regtesting/do_regtest.py $(ARCH) $(ONEVERSION) $(TESTOPTS) > $(TSTDIR)/regtest.log 2>&1
 +	@$(TOOLSRC)/regtesting/do_regtest.py $(XARCH) $(ONEVERSION) $(TESTOPTS) > $(TSTDIR)/regtest.log 2>&1
  	@grep -e "Summary:" -e "Status:" $(TSTDIR)/regtest.log
  
  endif
-@@ -320,9 +320,9 @@ define get_extensions
+@@ -307,9 +307,9 @@ define get_extensions
  	$(shell test -d $(1) && find $(1) -type f -name "*.*" ! -name "*.gcda" | sed 's|.*\.||' | sort -u)
  endef
  clean:
 -	@echo rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(ARCH)/$(v))
 -	@$(foreach v, $(VERSION), $(foreach ext, $(call get_extensions, $(MAINOBJDIR)/$(ARCH)/$(v)/), $(shell rm -rf $(MAINOBJDIR)/$(ARCH)/$(v)/*.$(ext))))
 -	rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(ARCH)/$(v))
 +	@echo rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(XARCH)/$(v))
 +	@$(foreach v, $(VERSION), $(foreach ext, $(call get_extensions, $(MAINOBJDIR)/$(XARCH)/$(v)/), $(shell rm -rf $(MAINOBJDIR)/$(XARCH)/$(v)/*.$(ext))))
 +	rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(XARCH)/$(v))
  OTHER_HELP += "clean : Remove intermediate object and mod files, but not the libraries and executables, for given ARCH and VERSION"
  
  # The Intel compiler creates a corresponding .dbg file for each executable when static linking of the Intel MPI library is requested (flag -static_mpi)
-@@ -336,16 +336,16 @@ OTHER_HELP += "execlean : Remove the executables, for 
+@@ -323,16 +323,16 @@ OTHER_HELP += "execlean : Remove the executables, for 
  # Use this if you want to fully rebuild an executable (for a given compiler and or VERSION)
  #
  realclean: extclean clean execlean
 -	rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(ARCH)/$(v))
 -	rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(ARCH)/$(v))
 +	rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(XARCH)/$(v))
 +	rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(XARCH)/$(v))
  OTHER_HELP += "realclean : Remove all files for given ARCH and VERSION"
  
  testclean:
 -	rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(ARCH)/$(v)/TEST-*)
 +	rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(XARCH)/$(v)/TEST-*)
  OTHER_HELP += "testclean : Remove all TEST-* files for given ARCH and VERSION"
  
  testrealclean: testclean
 -	rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(ARCH)/$(v)/LAST-*)
 +	rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(XARCH)/$(v)/LAST-*)
  OTHER_HELP += "testrealclean : Remove all LAST-* and TEST-* files for given ARCH and VERSION"
  
  #
-@@ -515,7 +515,7 @@ FORCE: ;
+@@ -499,7 +499,7 @@ FORCE: ;
  cp2k_info.o: $(GIT_REF)
  
  # Add some practical metadata about the build.
 -FCFLAGS += -D__COMPILE_ARCH="\"$(ARCH)\""\
 +FCFLAGS += -D__COMPILE_ARCH="\"$(XARCH)\""\
- 					 -D__COMPILE_DATE="\"$(shell date)\""\
- 					 -D__COMPILE_HOST="\"$(shell hostname 2>/dev/null || hostnamectl --transient)\""\
- 					 -D__COMPILE_REVISION="\"$(strip $(REVISION))\""\
+         -D__COMPILE_DATE="\"$(shell date)\""\
+         -D__COMPILE_HOST="\"$(shell hostname 2>/dev/null || hostnamectl --transient)\""\
+         -D__COMPILE_REVISION="\"$(strip $(REVISION))\""\