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ESMTPS id 4WsXG00cLbzm5x; Mon, 26 Aug 2024 00:52:40 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.18.1/8.18.1) with ESMTP id 47Q0qeic090590; Mon, 26 Aug 2024 00:52:40 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.18.1/8.18.1/Submit) id 47Q0qdUQ090587; Mon, 26 Aug 2024 00:52:39 GMT (envelope-from git) Date: Mon, 26 Aug 2024 00:52:39 GMT Message-Id: <202408260052.47Q0qdUQ090587@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 6405fd21f8be - main - science/cp2k{,-data}: update 2022.2 =?utf-8?Q?=E2=86=92?= 2024.2 List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: X-BeenThere: dev-commits-ports-main@freebsd.org Sender: owner-dev-commits-ports-main@FreeBSD.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 6405fd21f8be7f408fe376b87481bfb79f6c8a69 Auto-Submitted: auto-generated The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=6405fd21f8be7f408fe376b87481bfb79f6c8a69 commit 6405fd21f8be7f408fe376b87481bfb79f6c8a69 Author: Yuri Victorovich AuthorDate: 2024-08-26 00:51:28 +0000 Commit: Yuri Victorovich 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 - -.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} ${MAKE_ENV} ./tools/regtesting/do_regtest -maxtasks 8 +MPIX_CMAKE_BOOL= CP2K_USE_MPI +MPIX_USES= mpi:mpich +MPIX_LIB_DEPENDS= libscalapack.so:math/scalapack +MPIX_VARS= EXE_VERSION=psmp +MPIX_VARS_OFF= EXE_VERSION=ssmp -.include +PLIST_SUB= SUFFIX=.${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 +.include 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 +include/cp2k/GNU-13.2.0/mod_files/admm_utils.mod +include/cp2k/GNU-13.2.0/mod_files/ai_angmom.mod +include/cp2k/GNU-13.2.0/mod_files/ai_contraction.mod +include/cp2k/GNU-13.2.0/mod_files/ai_contraction_sphi.mod +include/cp2k/GNU-13.2.0/mod_files/ai_coulomb.mod +include/cp2k/GNU-13.2.0/mod_files/ai_coulomb_test.mod +include/cp2k/GNU-13.2.0/mod_files/ai_derivatives.mod +include/cp2k/GNU-13.2.0/mod_files/ai_elec_field.mod +include/cp2k/GNU-13.2.0/mod_files/ai_eri_debug.mod +include/cp2k/GNU-13.2.0/mod_files/ai_fermi_contact.mod +include/cp2k/GNU-13.2.0/mod_files/ai_kinetic.mod +include/cp2k/GNU-13.2.0/mod_files/ai_moments.mod +include/cp2k/GNU-13.2.0/mod_files/ai_onecenter.mod +include/cp2k/GNU-13.2.0/mod_files/ai_oneelectron.mod +include/cp2k/GNU-13.2.0/mod_files/ai_operator_ra2m.mod +include/cp2k/GNU-13.2.0/mod_files/ai_operators_r12.mod +include/cp2k/GNU-13.2.0/mod_files/ai_os_rr.mod +include/cp2k/GNU-13.2.0/mod_files/ai_overlap.mod +include/cp2k/GNU-13.2.0/mod_files/ai_overlap3.mod +include/cp2k/GNU-13.2.0/mod_files/ai_overlap3_debug.mod +include/cp2k/GNU-13.2.0/mod_files/ai_overlap_aabb.mod +include/cp2k/GNU-13.2.0/mod_files/ai_overlap_debug.mod +include/cp2k/GNU-13.2.0/mod_files/ai_overlap_ppl.mod +include/cp2k/GNU-13.2.0/mod_files/ai_spin_orbit.mod +include/cp2k/GNU-13.2.0/mod_files/ai_verfc.mod +include/cp2k/GNU-13.2.0/mod_files/al_system_dynamics.mod +include/cp2k/GNU-13.2.0/mod_files/al_system_init.mod +include/cp2k/GNU-13.2.0/mod_files/al_system_mapping.mod +include/cp2k/GNU-13.2.0/mod_files/al_system_types.mod 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