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 @@ -1,24 +1,24 @@ PORTNAME= cp2k-data DISTVERSIONPREFIX= v -DISTVERSION= 2022.2 +DISTVERSION= 2024.2 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Data for cp2k quantum chemistry package WWW= https://www.cp2k.org/ LICENSE= GPLv2+ USE_GITHUB= yes GH_ACCOUNT= cp2k GH_PROJECT= cp2k NO_BUILD= yes NO_ARCH= yes DATADIR= ${PREFIX}/share/cp2k do-install: cd ${WRKSRC}/data && ${COPYTREE_SHARE} . ${STAGEDIR}${DATADIR} .include 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 @@ -1,197 +1,219 @@ %%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 %%DATADIR%%/BASIS_ccGRB_UZH %%DATADIR%%/BASIS_def2_QZVP_RI_ALL %%DATADIR%%/BASIS_pob %%DATADIR%%/DFTB/nonscc/bb %%DATADIR%%/DFTB/nonscc/bc %%DATADIR%%/DFTB/nonscc/bh %%DATADIR%%/DFTB/nonscc/bn %%DATADIR%%/DFTB/nonscc/cb %%DATADIR%%/DFTB/nonscc/cc %%DATADIR%%/DFTB/nonscc/cf %%DATADIR%%/DFTB/nonscc/ch %%DATADIR%%/DFTB/nonscc/clcl_exp %%DATADIR%%/DFTB/nonscc/clk_exp %%DATADIR%%/DFTB/nonscc/clli_exp %%DATADIR%%/DFTB/nonscc/clna_exp %%DATADIR%%/DFTB/nonscc/cn %%DATADIR%%/DFTB/nonscc/co %%DATADIR%%/DFTB/nonscc/csc %%DATADIR%%/DFTB/nonscc/csi %%DATADIR%%/DFTB/nonscc/fc %%DATADIR%%/DFTB/nonscc/ff %%DATADIR%%/DFTB/nonscc/fh %%DATADIR%%/DFTB/nonscc/hb %%DATADIR%%/DFTB/nonscc/hh %%DATADIR%%/DFTB/nonscc/hh0 %%DATADIR%%/DFTB/nonscc/kcl_exp %%DATADIR%%/DFTB/nonscc/kk_exp %%DATADIR%%/DFTB/nonscc/licl_exp %%DATADIR%%/DFTB/nonscc/lili_exp %%DATADIR%%/DFTB/nonscc/momo %%DATADIR%%/DFTB/nonscc/mos %%DATADIR%%/DFTB/nonscc/nacl_exp %%DATADIR%%/DFTB/nonscc/nana_exp %%DATADIR%%/DFTB/nonscc/nb %%DATADIR%%/DFTB/nonscc/nbnb %%DATADIR%%/DFTB/nonscc/nbs %%DATADIR%%/DFTB/nonscc/nc %%DATADIR%%/DFTB/nonscc/nh %%DATADIR%%/DFTB/nonscc/nn %%DATADIR%%/DFTB/nonscc/no %%DATADIR%%/DFTB/nonscc/nonscc_parameter %%DATADIR%%/DFTB/nonscc/nsc %%DATADIR%%/DFTB/nonscc/nsi %%DATADIR%%/DFTB/nonscc/oc %%DATADIR%%/DFTB/nonscc/oh %%DATADIR%%/DFTB/nonscc/on %%DATADIR%%/DFTB/nonscc/oo %%DATADIR%%/DFTB/nonscc/osi %%DATADIR%%/DFTB/nonscc/osi-d %%DATADIR%%/DFTB/nonscc/pp %%DATADIR%%/DFTB/nonscc/scc %%DATADIR%%/DFTB/nonscc/scn %%DATADIR%%/DFTB/nonscc/scsc %%DATADIR%%/DFTB/nonscc/sic %%DATADIR%%/DFTB/nonscc/sih %%DATADIR%%/DFTB/nonscc/sih-d %%DATADIR%%/DFTB/nonscc/sin %%DATADIR%%/DFTB/nonscc/sio %%DATADIR%%/DFTB/nonscc/sio-d %%DATADIR%%/DFTB/nonscc/sisi %%DATADIR%%/DFTB/nonscc/sisi-d %%DATADIR%%/DFTB/nonscc/smo %%DATADIR%%/DFTB/nonscc/snb %%DATADIR%%/DFTB/nonscc/ss %%DATADIR%%/DFTB/scc/cc.spl %%DATADIR%%/DFTB/scc/ch.spl %%DATADIR%%/DFTB/scc/cn.spl %%DATADIR%%/DFTB/scc/co.spl %%DATADIR%%/DFTB/scc/cp.spl %%DATADIR%%/DFTB/scc/cs.spl %%DATADIR%%/DFTB/scc/czn.spl %%DATADIR%%/DFTB/scc/hc.spl %%DATADIR%%/DFTB/scc/hh.spl %%DATADIR%%/DFTB/scc/hn.spl %%DATADIR%%/DFTB/scc/ho.spl %%DATADIR%%/DFTB/scc/ho_modi.spl %%DATADIR%%/DFTB/scc/hp.spl %%DATADIR%%/DFTB/scc/hs.spl %%DATADIR%%/DFTB/scc/hzn.spl %%DATADIR%%/DFTB/scc/nc.spl %%DATADIR%%/DFTB/scc/nh.spl %%DATADIR%%/DFTB/scc/nn.spl %%DATADIR%%/DFTB/scc/no.spl %%DATADIR%%/DFTB/scc/np.spl %%DATADIR%%/DFTB/scc/ns.spl %%DATADIR%%/DFTB/scc/nzn.spl %%DATADIR%%/DFTB/scc/oc.spl %%DATADIR%%/DFTB/scc/oh.spl %%DATADIR%%/DFTB/scc/oh_modi.spl %%DATADIR%%/DFTB/scc/on.spl %%DATADIR%%/DFTB/scc/oo.spl %%DATADIR%%/DFTB/scc/oo_modi.spl %%DATADIR%%/DFTB/scc/op.spl %%DATADIR%%/DFTB/scc/os.spl %%DATADIR%%/DFTB/scc/ozn.spl %%DATADIR%%/DFTB/scc/pc.spl %%DATADIR%%/DFTB/scc/ph.spl %%DATADIR%%/DFTB/scc/pn.spl %%DATADIR%%/DFTB/scc/po.spl %%DATADIR%%/DFTB/scc/pp.spl %%DATADIR%%/DFTB/scc/ps.spl %%DATADIR%%/DFTB/scc/sc.spl %%DATADIR%%/DFTB/scc/scc_parameter %%DATADIR%%/DFTB/scc/sh.spl %%DATADIR%%/DFTB/scc/sn.spl %%DATADIR%%/DFTB/scc/so.spl %%DATADIR%%/DFTB/scc/sp.spl %%DATADIR%%/DFTB/scc/ss.spl %%DATADIR%%/DFTB/scc/szn.spl %%DATADIR%%/DFTB/scc/uff_table %%DATADIR%%/DFTB/scc/znc.spl %%DATADIR%%/DFTB/scc/znh.spl %%DATADIR%%/DFTB/scc/znn.spl %%DATADIR%%/DFTB/scc/zno.spl %%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 %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.001.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.008.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-2/input.nn %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-2/scaling.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.001.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.008.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-3/input.nn %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-3/scaling.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.001.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.008.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-4/input.nn %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-4/scaling.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.001.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.008.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-5/input.nn %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-5/scaling.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.001.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.008.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-6/input.nn %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-6/scaling.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.001.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.008.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-7/input.nn %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-7/scaling.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.001.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.008.data %%DATADIR%%/NNP/bulkH2O-jcp2020-cnnp/nnp-8/input.nn %%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 %%DATADIR%%/xc_section/WB97X_2TQZ.sec %%DATADIR%%/xc_section/vdW-DF-cx.sec %%DATADIR%%/xc_section/vdW-DF-cx0p.sec %%DATADIR%%/xc_section/vdW-DF-optB88.sec %%DATADIR%%/xc_section/vdW-DF-optPBE.sec %%DATADIR%%/xc_section/vdW-DF1-C09.sec %%DATADIR%%/xc_section/vdW-DF1.sec %%DATADIR%%/xc_section/vdW-DF2-b86r.sec %%DATADIR%%/xc_section/vdW-DF2.sec diff --git a/science/cp2k/Makefile b/science/cp2k/Makefile index df730695e735..654f49522379 100644 --- a/science/cp2k/Makefile +++ b/science/cp2k/Makefile @@ -1,123 +1,63 @@ PORTNAME= cp2k DISTVERSIONPREFIX= v -DISTVERSION= 2022.2 -PORTREVISION= 2 +DISTVERSION= 2024.2 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry and solid state physics software package WWW= https://www.cp2k.org/ LICENSE= GPLv2+ LICENSE_FILE= ${WRKSRC}/LICENSE .if !exists(/usr/include/omp.h) BROKEN= requires OpenMP support that is missing on this architecture .endif BUILD_DEPENDS= fypp:devel/py-fypp@${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 @@ -1,106 +1,71 @@ ---- 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 -ARCH := local +XARCH := local 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 -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 $(ALL_EXE_FILES))) +@@ -48,15 +48,15 @@ MODDEPS = "lower" # this only happens on stage 3 and 4 ifneq ($(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)/$(ONEVERSION) ifneq ($(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 - @$(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 -@@ -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: - @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) -@@ -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: $(GIT_REF) # Add some practical metadata about the build. -FCFLAGS += -D__COMPILE_ARCH="\"$(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 $(REVISION))\""\ diff --git a/science/cp2k/files/patch-exts_Makefile.inc b/science/cp2k/files/patch-exts_Makefile.inc index 2242ccc0ed8d..55c1390edab4 100644 --- a/science/cp2k/files/patch-exts_Makefile.inc +++ b/science/cp2k/files/patch-exts_Makefile.inc @@ -1,29 +1,29 @@ ---- exts/Makefile.inc.orig 2021-12-31 09:29:59 UTC +--- exts/Makefile.inc.orig 2024-08-06 12:33:49 UTC +++ exts/Makefile.inc -@@ -36,7 +36,7 @@ extclean: dbcsrclean +@@ -36,7 +36,7 @@ dbcsr: dbcsr: +$(MAKE) -C $(EXTSHOME)/$@ -f $(EXTSHOME)/build_$@/Makefile \ - ARCHFILE=$(ARCHDIR)/$(ARCH).$(ONEVERSION) \ + ARCHFILE=$(ARCHDIR)/$(XARCH).$(ONEVERSION) \ 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 $(EXTSHOME)/build_dbcsr/Makefile \ - ARCHFILE=$(ARCHDIR)/$(ARCH).$(ONEVERSION) \ + 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 $(EXTSHOME)/build_dbcsr/Makefile \ - ARCHFILE=$(ARCHDIR)/$(ARCH).$(ONEVERSION) \ + ARCHFILE=$(ARCHDIR)/$(XARCH).$(ONEVERSION) \ LIBDIR=$(LIBEXTSDIR)/$@ \ OBJDIR=$(OBJEXTSDIR)/$@ \ USE_ACCEL="$(DBCSR_USE_ACCEL)" \ 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 @@ -1,11 +1,11 @@ ---- 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 -FYPPEXE := $(TOOLSDIR)/build_utils/fypp/bin/fypp +FYPPEXE := $(PREFIX)/bin/fypp SRCDIR := $(DBCSRHOME)/src TESTSDIR := $(DBCSRHOME)/tests ARCHFILE := 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 +include/cp2k/GNU-13.2.0/mod_files/almo_scf.mod +include/cp2k/GNU-13.2.0/mod_files/almo_scf_diis_types.mod +include/cp2k/GNU-13.2.0/mod_files/almo_scf_env_methods.mod +include/cp2k/GNU-13.2.0/mod_files/almo_scf_lbfgs_types.mod +include/cp2k/GNU-13.2.0/mod_files/almo_scf_methods.mod +include/cp2k/GNU-13.2.0/mod_files/almo_scf_optimizer.mod +include/cp2k/GNU-13.2.0/mod_files/almo_scf_qs.mod +include/cp2k/GNU-13.2.0/mod_files/almo_scf_types.mod +include/cp2k/GNU-13.2.0/mod_files/ao_util.mod +include/cp2k/GNU-13.2.0/mod_files/arnoldi_api.mod +include/cp2k/GNU-13.2.0/mod_files/arnoldi_data_methods.mod +include/cp2k/GNU-13.2.0/mod_files/arnoldi_geev.mod +include/cp2k/GNU-13.2.0/mod_files/arnoldi_methods.mod +include/cp2k/GNU-13.2.0/mod_files/arnoldi_types.mod +include/cp2k/GNU-13.2.0/mod_files/atom.mod +include/cp2k/GNU-13.2.0/mod_files/atom_admm_methods.mod +include/cp2k/GNU-13.2.0/mod_files/atom_basis.mod +include/cp2k/GNU-13.2.0/mod_files/atom_electronic_structure.mod +include/cp2k/GNU-13.2.0/mod_files/atom_energy.mod +include/cp2k/GNU-13.2.0/mod_files/atom_fit.mod +include/cp2k/GNU-13.2.0/mod_files/atom_grb.mod +include/cp2k/GNU-13.2.0/mod_files/atom_kind_orbitals.mod +include/cp2k/GNU-13.2.0/mod_files/atom_operators.mod +include/cp2k/GNU-13.2.0/mod_files/atom_optimization.mod +include/cp2k/GNU-13.2.0/mod_files/atom_output.mod +include/cp2k/GNU-13.2.0/mod_files/atom_pseudo.mod +include/cp2k/GNU-13.2.0/mod_files/atom_set_basis.mod +include/cp2k/GNU-13.2.0/mod_files/atom_sgp.mod +include/cp2k/GNU-13.2.0/mod_files/atom_types.mod +include/cp2k/GNU-13.2.0/mod_files/atom_upf.mod +include/cp2k/GNU-13.2.0/mod_files/atom_utils.mod +include/cp2k/GNU-13.2.0/mod_files/atom_xc.mod +include/cp2k/GNU-13.2.0/mod_files/atomic_charges.mod +include/cp2k/GNU-13.2.0/mod_files/atomic_kind_list_types.mod +include/cp2k/GNU-13.2.0/mod_files/atomic_kind_types.mod +include/cp2k/GNU-13.2.0/mod_files/atoms_input.mod +include/cp2k/GNU-13.2.0/mod_files/atprop_types.mod +include/cp2k/GNU-13.2.0/mod_files/auto_basis.mod +include/cp2k/GNU-13.2.0/mod_files/aux_basis_set.mod +include/cp2k/GNU-13.2.0/mod_files/averages_types.mod +include/cp2k/GNU-13.2.0/mod_files/barostat_types.mod +include/cp2k/GNU-13.2.0/mod_files/barostat_utils.mod +include/cp2k/GNU-13.2.0/mod_files/base_hooks.mod +include/cp2k/GNU-13.2.0/mod_files/basis_set_container_types.mod +include/cp2k/GNU-13.2.0/mod_files/basis_set_output.mod +include/cp2k/GNU-13.2.0/mod_files/basis_set_types.mod +include/cp2k/GNU-13.2.0/mod_files/bessel_lib.mod +include/cp2k/GNU-13.2.0/mod_files/beta_gamma_psi.mod +include/cp2k/GNU-13.2.0/mod_files/bfgs_optimizer.mod +include/cp2k/GNU-13.2.0/mod_files/bibliography.mod +include/cp2k/GNU-13.2.0/mod_files/block_p_types.mod +include/cp2k/GNU-13.2.0/mod_files/bse_full_diag.mod +include/cp2k/GNU-13.2.0/mod_files/bse_iterative.mod +include/cp2k/GNU-13.2.0/mod_files/bse_main.mod +include/cp2k/GNU-13.2.0/mod_files/bse_util.mod +include/cp2k/GNU-13.2.0/mod_files/bsse.mod +include/cp2k/GNU-13.2.0/mod_files/callgraph.mod +include/cp2k/GNU-13.2.0/mod_files/cell_methods.mod +include/cp2k/GNU-13.2.0/mod_files/cell_opt.mod +include/cp2k/GNU-13.2.0/mod_files/cell_opt_types.mod +include/cp2k/GNU-13.2.0/mod_files/cell_opt_utils.mod +include/cp2k/GNU-13.2.0/mod_files/cell_types.mod +include/cp2k/GNU-13.2.0/mod_files/cg_optimizer.mod +include/cp2k/GNU-13.2.0/mod_files/cg_test.mod +include/cp2k/GNU-13.2.0/mod_files/cg_utils.mod +include/cp2k/GNU-13.2.0/mod_files/colvar_methods.mod +include/cp2k/GNU-13.2.0/mod_files/colvar_types.mod +include/cp2k/GNU-13.2.0/mod_files/colvar_utils.mod +include/cp2k/GNU-13.2.0/mod_files/commutator_rkinetic.mod +include/cp2k/GNU-13.2.0/mod_files/commutator_rpnl.mod +include/cp2k/GNU-13.2.0/mod_files/constants_operator.mod +include/cp2k/GNU-13.2.0/mod_files/constraint.mod +include/cp2k/GNU-13.2.0/mod_files/constraint_3x3.mod +include/cp2k/GNU-13.2.0/mod_files/constraint_4x6.mod +include/cp2k/GNU-13.2.0/mod_files/constraint_clv.mod +include/cp2k/GNU-13.2.0/mod_files/constraint_fxd.mod +include/cp2k/GNU-13.2.0/mod_files/constraint_util.mod +include/cp2k/GNU-13.2.0/mod_files/constraint_vsite.mod +include/cp2k/GNU-13.2.0/mod_files/construct_shg.mod +include/cp2k/GNU-13.2.0/mod_files/core_ae.mod +include/cp2k/GNU-13.2.0/mod_files/core_ppl.mod +include/cp2k/GNU-13.2.0/mod_files/core_ppnl.mod 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