git: 6405fd21f8be - main - science/cp2k{,-data}: update 2022.2 → 2024.2
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Date: Mon, 26 Aug 2024 00:52:39 UTC
The branch main has been updated by yuri:
URL: https://cgit.FreeBSD.org/ports/commit/?id=6405fd21f8be7f408fe376b87481bfb79f6c8a69
commit 6405fd21f8be7f408fe376b87481bfb79f6c8a69
Author: Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2024-08-26 00:51:28 +0000
Commit: Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2024-08-26 00:52:25 +0000
science/cp2k{,-data}: update 2022.2 → 2024.2
---
science/cp2k-data/Makefile | 2 +-
science/cp2k-data/distinfo | 6 +-
science/cp2k-data/pkg-plist | 22 +
science/cp2k/Makefile | 110 +-
science/cp2k/distinfo | 10 +-
science/cp2k/files/patch-Makefile | 49 +-
science/cp2k/files/patch-exts_Makefile.inc | 10 +-
.../cp2k/files/patch-exts_build__dbcsr_Makefile | 4 +-
science/cp2k/files/patch-src_base_machine.F | 11 +
science/cp2k/pkg-plist | 1495 ++++++++++++++++++++
10 files changed, 1574 insertions(+), 145 deletions(-)
diff --git a/science/cp2k-data/Makefile b/science/cp2k-data/Makefile
index dbcdcc569702..02a6eafcde24 100644
--- a/science/cp2k-data/Makefile
+++ b/science/cp2k-data/Makefile
@@ -1,6 +1,6 @@
PORTNAME= cp2k-data
DISTVERSIONPREFIX= v
-DISTVERSION= 2022.2
+DISTVERSION= 2024.2
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
diff --git a/science/cp2k-data/distinfo b/science/cp2k-data/distinfo
index cbbbf8c949da..cd2f39759670 100644
--- a/science/cp2k-data/distinfo
+++ b/science/cp2k-data/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1665004647
-SHA256 (cp2k-cp2k-v2022.2_GH0.tar.gz) = bad6662a62dba067004a78671e183cbf2a052df3cb06c670e9b2594bbea2e341
-SIZE (cp2k-cp2k-v2022.2_GH0.tar.gz) = 76914155
+TIMESTAMP = 1724607028
+SHA256 (cp2k-cp2k-v2024.2_GH0.tar.gz) = 4fae172d2288939c5542bfb6423a4301dc44d7c93c84e3a1ec3e126c46256472
+SIZE (cp2k-cp2k-v2024.2_GH0.tar.gz) = 85448978
diff --git a/science/cp2k-data/pkg-plist b/science/cp2k-data/pkg-plist
index e7c0bce49a8a..38fe443cbdc2 100644
--- a/science/cp2k-data/pkg-plist
+++ b/science/cp2k-data/pkg-plist
@@ -1,16 +1,24 @@
%%DATADIR%%/ALL_BASIS_SETS
%%DATADIR%%/ALL_POTENTIALS
%%DATADIR%%/AcPP1_POTENTIALS
+%%DATADIR%%/Allegro/gra-water-deployed-neq060sp.pth
+%%DATADIR%%/Allegro/si-deployed-neq060dp.pth
%%DATADIR%%/BASIS_ADMM
%%DATADIR%%/BASIS_ADMM_MOLOPT
%%DATADIR%%/BASIS_ADMM_UZH
+%%DATADIR%%/BASIS_ADMM_ae
%%DATADIR%%/BASIS_LRIGPW_AUXMOLOPT
+%%DATADIR%%/BASIS_MINBAS
%%DATADIR%%/BASIS_MINIX
%%DATADIR%%/BASIS_MOLOPT
%%DATADIR%%/BASIS_MOLOPT_AcPP1
%%DATADIR%%/BASIS_MOLOPT_LnPP1
+%%DATADIR%%/BASIS_MOLOPT_LnPP2
+%%DATADIR%%/BASIS_MOLOPT_PSI
%%DATADIR%%/BASIS_MOLOPT_UCL
%%DATADIR%%/BASIS_MOLOPT_UZH
+%%DATADIR%%/BASIS_PERIODIC_GW
+%%DATADIR%%/BASIS_RI_MOLOPT
%%DATADIR%%/BASIS_RI_cc-TZ
%%DATADIR%%/BASIS_SET
%%DATADIR%%/BASIS_ZIJLSTRA
@@ -131,13 +139,17 @@
%%DATADIR%%/DFTB/scc/zns.spl
%%DATADIR%%/DFTB/scc/znzn.spl
%%DATADIR%%/DFTB/uff_table
+%%DATADIR%%/DeePMD/W.pb
%%DATADIR%%/ECP_POTENTIALS
+%%DATADIR%%/ECP_POTENTIALS_pob-TZVP-rev2
%%DATADIR%%/EMSL_BASIS_SETS
%%DATADIR%%/GTH_BASIS_SETS
%%DATADIR%%/GTH_POTENTIALS
+%%DATADIR%%/GTH_SOC_POTENTIALS
%%DATADIR%%/HFX_BASIS
%%DATADIR%%/HF_POTENTIALS
%%DATADIR%%/LnPP1_POTENTIALS
+%%DATADIR%%/LnPP2_POTENTIALS
%%DATADIR%%/MM_POTENTIAL
%%DATADIR%%/NLCC_POTENTIALS
%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/README.md
@@ -173,16 +185,26 @@
%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-8/scaling.data
%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.001.data
%%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.008.data
+%%DATADIR%%/NequIP/water-deployed-neq060dp.pth
+%%DATADIR%%/NequIP/water-deployed-neq060sp.pth
%%DATADIR%%/POTENTIAL
%%DATADIR%%/POTENTIAL_UZH
%%DATADIR%%/README.md
%%DATADIR%%/dftd3.dat
+%%DATADIR%%/forcefield_section/H2O/SPC.sec
+%%DATADIR%%/forcefield_section/H2O/SPCE.sec
+%%DATADIR%%/forcefield_section/H2O/TIP3P.sec
+%%DATADIR%%/forcefield_section/H2O/TIP3P_FLEXIBLE.sec
+%%DATADIR%%/forcefield_section/UO2/Meis2.sec
+%%DATADIR%%/forcefield_section/UO2/Meis2_k4.sec
+%%DATADIR%%/forcefield_section/UO2/Morelon.sec
%%DATADIR%%/nm12_parameters.xml
%%DATADIR%%/rVV10_kernel_table.dat
%%DATADIR%%/t_c_g.dat
%%DATADIR%%/t_sh_p_s_c.dat
%%DATADIR%%/vdW_kernel_table.dat
%%DATADIR%%/xTB_parameters
+%%DATADIR%%/xc_section/CAM-B3LYP.sec
%%DATADIR%%/xc_section/HF-3c.sec
%%DATADIR%%/xc_section/PBE.sec
%%DATADIR%%/xc_section/WB97X_2LP.sec
diff --git a/science/cp2k/Makefile b/science/cp2k/Makefile
index df730695e735..654f49522379 100644
--- a/science/cp2k/Makefile
+++ b/science/cp2k/Makefile
@@ -1,7 +1,6 @@
PORTNAME= cp2k
DISTVERSIONPREFIX= v
-DISTVERSION= 2022.2
-PORTREVISION= 2
+DISTVERSION= 2024.2
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
@@ -16,108 +15,49 @@ BROKEN= requires OpenMP support that is missing on this architecture
.endif
BUILD_DEPENDS= fypp:devel/py-fypp@${PY_FLAVOR}
-LIB_DEPENDS= libblas.so:math/blas \
+LIB_DEPENDS= libdbcsr.so:math/dbcsr \
libfftw3.so:math/fftw3 \
- liblapack.so:math/lapack
+ libopenblas.so:math/openblas
RUN_DEPENDS= cp2k-data>0:science/cp2k-data
TEST_DEPENDS= bash:shells/bash
-USES= fortran gmake localbase:ldflags python:build shebangfix tar:bz2
+USES= cmake fortran localbase:ldflags python:build,test shebangfix tar:bz2
USE_GITHUB= yes
-GH_TUPLE= cp2k:dbcsr:c134996:cp2k_dbcsr/exts/dbcsr \
- pseewald:fprettify:71781aa:pseewald_fprettify/tools/prettify/fprettify
-SHEBANG_FILES= tools/regtesting/do_regtest
+SHEBANG_GLOB= *.py
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=${GMAKE} # make - only for tests
+FFLAGS+= -D__NO_STATM_ACCESS
+FCFLAGS+= -D__NO_STATM_ACCESS
-OPTIONS_DEFINE= LIBINT
-OPTIONS_SINGLE= MULTIPROCESSING
-OPTIONS_SINGLE_MULTIPROCESSING= SERIAL OPENMP MPI OPENMP_MPI # for the complete list see https://github.com/cp2k/cp2k/blob/master/INSTALL.md
-OPTIONS_DEFAULT= LIBINT OPENMP
-MULTIPROCESSING_DESC= Multiprocessing
+BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD}
-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||' ${WRKSRC}/arch/FreeBSD-*
+OPTIONS_DEFINE= LIBINT MPIX
+OPTIONS_DEFAULT= #LIBINT MPI
-xpre-build:
- @${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
+LIBINT_DESC= Use libint to evaluate integrals
+LIBINT_CMAKE_BOOL= CP2K_USE_LIBINT2
+LIBINT_LIB_DEPENDS= libint2.so:science/libint2
+LIBINT_BROKEN= missing fortran support
-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} ${MAKE_ENV} ./tools/regtesting/do_regtest -maxtasks 8
+MPIX_CMAKE_BOOL= CP2K_USE_MPI
+MPIX_USES= mpi:mpich
+MPIX_LIB_DEPENDS= libscalapack.so:math/scalapack
+MPIX_VARS= EXE_VERSION=psmp
+MPIX_VARS_OFF= EXE_VERSION=ssmp
-.include <bsd.port.pre.mk>
+PLIST_SUB= SUFFIX=.${EXE_VERSION}
-. 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
+do-test: install
+ @cd ${WRKSRC}/ && \
+ ${SETENV} ${MAKE_ENV} CP2K_STEM=${PREFIX}/bin/cp2k \
+ ./tests/do_regtest.py x ${EXE_VERSION}
# build instructions: https://github.com/cp2k/cp2k/blob/master/INSTALL.md
-.include <bsd.port.post.mk>
+.include <bsd.port.mk>
diff --git a/science/cp2k/distinfo b/science/cp2k/distinfo
index 9bcb65489281..4eea2ac0b6fa 100644
--- a/science/cp2k/distinfo
+++ b/science/cp2k/distinfo
@@ -1,7 +1,3 @@
-TIMESTAMP = 1664983664
-SHA256 (cp2k-cp2k-v2022.2_GH0.tar.gz) = bad6662a62dba067004a78671e183cbf2a052df3cb06c670e9b2594bbea2e341
-SIZE (cp2k-cp2k-v2022.2_GH0.tar.gz) = 76914155
-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
+TIMESTAMP = 1724605683
+SHA256 (cp2k-cp2k-v2024.2_GH0.tar.gz) = 4fae172d2288939c5542bfb6423a4301dc44d7c93c84e3a1ec3e126c46256472
+SIZE (cp2k-cp2k-v2024.2_GH0.tar.gz) = 85448978
diff --git a/science/cp2k/files/patch-Makefile b/science/cp2k/files/patch-Makefile
index ca2931463fe2..c893b9612a41 100644
--- a/science/cp2k/files/patch-Makefile
+++ b/science/cp2k/files/patch-Makefile
@@ -1,6 +1,6 @@
---- Makefile.orig 2022-07-08 20:23:24 UTC
+--- Makefile.orig 2024-08-06 12:33:49 UTC
+++ Makefile
-@@ -11,7 +11,7 @@ CP2KHOME := $(abspath $(shell pwd))
+@@ -11,7 +11,7 @@ endif
export CP2KHOME
endif
@@ -9,7 +9,7 @@
export VERSION=ssmp
MAKEFILE := $(CP2KHOME)/Makefile
-@@ -26,7 +26,7 @@ PRETTYOBJDIR := $(CP2KHOME)/obj/prettified
+@@ -26,7 +26,7 @@ SRCDIR := $(CP2KHOME)/src
DOXIFYOBJDIR := $(CP2KHOME)/obj/doxified
TOOLSRC := $(CP2KHOME)/tools
SRCDIR := $(CP2KHOME)/src
@@ -18,7 +18,7 @@
REVISION := $(shell $(CP2KHOME)/tools/build_utils/get_revision_number $(SRCDIR))
EXTSDIR := exts
-@@ -48,15 +48,15 @@ EXE_NAMES := $(basename $(notdir $(ALL_EXE_FILES)))
+@@ -48,15 +48,15 @@ MODDEPS = "lower"
# this only happens on stage 3 and 4
ifneq ($(ONEVERSION),)
MODDEPS = "lower"
@@ -38,7 +38,7 @@
ifneq ($(LD_SHARED),)
ARCHIVE_EXT := .so
else
-@@ -144,7 +144,7 @@ all: makedep | dirs exts
+@@ -147,7 +147,7 @@ test: dirs makedep all
# compilation for testing happens here
test: dirs makedep all
@@ -47,21 +47,7 @@
@+$(MAKE) --no-print-directory -C $(TSTDIR) -f $(MAKEFILE) test INCLUDE_DEPS=true
testbg: dirs makedep all
-@@ -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
-@@ -307,9 +307,9 @@ define get_extensions
+@@ -310,9 +310,9 @@ clean:
$(shell test -d $(1) && find $(1) -type f -name "*.*" ! -name "*.gcda" | sed 's|.*\.||' | sort -u)
endef
clean:
@@ -74,28 +60,7 @@
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)
-@@ -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"
-
- #
-@@ -499,7 +499,7 @@ FORCE: ;
+@@ -499,7 +499,7 @@ cp2k_info.o: $(GIT_REF)
cp2k_info.o: $(GIT_REF)
# Add some practical metadata about the build.
diff --git a/science/cp2k/files/patch-exts_Makefile.inc b/science/cp2k/files/patch-exts_Makefile.inc
index 2242ccc0ed8d..55c1390edab4 100644
--- a/science/cp2k/files/patch-exts_Makefile.inc
+++ b/science/cp2k/files/patch-exts_Makefile.inc
@@ -1,6 +1,6 @@
---- exts/Makefile.inc.orig 2021-12-31 09:29:59 UTC
+--- exts/Makefile.inc.orig 2024-08-06 12:33:49 UTC
+++ exts/Makefile.inc
-@@ -36,7 +36,7 @@ extclean: dbcsrclean
+@@ -36,7 +36,7 @@ dbcsr:
dbcsr:
+$(MAKE) -C $(EXTSHOME)/$@ -f $(EXTSHOME)/build_$@/Makefile \
@@ -9,7 +9,7 @@
LIBDIR=$(LIBEXTSDIR)/$@ \
OBJDIR=$(OBJEXTSDIR)/$@ \
USE_ACCEL="$(DBCSR_USE_ACCEL)" \
-@@ -45,7 +45,7 @@ dbcsr:
+@@ -45,7 +45,7 @@ dbcsrversion:
dbcsrversion:
@$(MAKE) -C $(EXTSHOME)/dbcsr -f $(EXTSHOME)/build_dbcsr/Makefile \
@@ -17,8 +17,8 @@
+ ARCHFILE=$(ARCHDIR)/$(XARCH).$(ONEVERSION) \
USE_ACCEL="$(DBCSR_USE_ACCEL)" \
ACC="$(DBCSR_ACC)" \
- ACCFLAGS="$(DBCSR_ACCFLAGS)" \
-@@ -54,7 +54,7 @@ dbcsrversion:
+ ACCFLAGS="$(strip $(DBCSR_ACCFLAGS))" \
+@@ -54,7 +54,7 @@ dbcsrclean:
dbcsrclean:
@echo "Clean DBCSR"
@$(MAKE) -C $(EXTSHOME)/dbcsr -f $(EXTSHOME)/build_dbcsr/Makefile \
diff --git a/science/cp2k/files/patch-exts_build__dbcsr_Makefile b/science/cp2k/files/patch-exts_build__dbcsr_Makefile
index f1d511f8737f..5ec1610fd645 100644
--- a/science/cp2k/files/patch-exts_build__dbcsr_Makefile
+++ b/science/cp2k/files/patch-exts_build__dbcsr_Makefile
@@ -1,6 +1,6 @@
---- exts/build_dbcsr/Makefile.orig 2021-12-31 09:29:59 UTC
+--- exts/build_dbcsr/Makefile.orig 2024-08-06 12:33:49 UTC
+++ exts/build_dbcsr/Makefile
-@@ -47,7 +47,7 @@ MAKEFILE := $(DBCSRCP2K)/Makefile
+@@ -47,7 +47,7 @@ TOOLSDIR := $(DBCSRHOME)/tools
LIBDIR := $(DBCSRHOME)/lib
OBJDIR := $(DBCSRHOME)/obj
TOOLSDIR := $(DBCSRHOME)/tools
diff --git a/science/cp2k/files/patch-src_base_machine.F b/science/cp2k/files/patch-src_base_machine.F
new file mode 100644
index 000000000000..6cb939e2f057
--- /dev/null
+++ b/science/cp2k/files/patch-src_base_machine.F
@@ -0,0 +1,11 @@
+--- src/base/machine.F.orig 2024-08-25 22:12:03 UTC
++++ src/base/machine.F
+@@ -337,7 +337,7 @@ CONTAINS
+ ! __NO_STATM_ACCESS can be used to disable the stuff, if getpagesize
+ ! lead to linking errors or /proc/self/statm can not be opened
+ !
+-#if defined(__NO_STATM_ACCESS)
++#if 1 || defined(__NO_STATM_ACCESS)
+ mem_local = 0
+ #else
+ INTEGER(KIND=int_8) :: m1, m2, m3
diff --git a/science/cp2k/pkg-plist b/science/cp2k/pkg-plist
new file mode 100644
index 000000000000..b1fc80601e83
--- /dev/null
+++ b/science/cp2k/pkg-plist
@@ -0,0 +1,1495 @@
+bin/cp2k%%SUFFIX%%
+bin/dbm_miniapp%%SUFFIX%%
+bin/dbt_tas_unittest%%SUFFIX%%
+bin/dbt_unittest%%SUFFIX%%
+bin/dumpdcd%%SUFFIX%%
+bin/graph%%SUFFIX%%
+bin/grid_miniapp%%SUFFIX%%
+bin/grid_unittest%%SUFFIX%%
+bin/libcp2k_unittest%%SUFFIX%%
+bin/memory_utilities_unittest%%SUFFIX%%
+bin/nequip_unittest%%SUFFIX%%
+bin/parallel_rng_types_unittest%%SUFFIX%%
+bin/xyz2dcd%%SUFFIX%%
+include/cp2k/GNU-13.2.0/mod_files/admm_dm_methods.mod
+include/cp2k/GNU-13.2.0/mod_files/admm_dm_types.mod
+include/cp2k/GNU-13.2.0/mod_files/admm_methods.mod
+include/cp2k/GNU-13.2.0/mod_files/admm_types.mod
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