Index: head/science/erkale/pkg-message =================================================================== --- head/science/erkale/pkg-message (revision 508715) +++ head/science/erkale/pkg-message (nonexistent) @@ -1,7 +0,0 @@ -====================================================================== -You installed Erkale: a quantum chemistry program used to solve the -electronic structure of atoms. - -Most likely you also need to install erkale-pseudopotentials, a set of -pseudopotential files needed for almost every Erkale operation. -====================================================================== Property changes on: head/science/erkale/pkg-message ___________________________________________________________________ Deleted: fbsd:nokeywords ## -1 +0,0 ## -yes \ No newline at end of property Deleted: svn:eol-style ## -1 +0,0 ## -native \ No newline at end of property Deleted: svn:mime-type ## -1 +0,0 ## -text/plain \ No newline at end of property Index: head/science/erkale/Makefile =================================================================== --- head/science/erkale/Makefile (revision 508715) +++ head/science/erkale/Makefile (revision 508716) @@ -1,77 +1,78 @@ # $FreeBSD$ PORTNAME= erkale -DISTVERSION= g20190412 -PORTREVISION= 3 +DISTVERSION= g20190812 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry program to solve the electronic structure of atoms LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/COPYING BROKEN_aarch64= clang-8: error: no such file or directory: 'NOTFOUND' 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 \ libopenblas.so:math/openblas \ libsz.so:science/szip \ libxc.so:science/libxc +xRUN_DEPENDS= erkale-pseudopotentials>=0:science/erkale-pseudopotentials FLAVORS= serial parallel FLAVOR?= ${FLAVORS:[1]} serial_PKGNAMESUFFIX= -serial USES= cmake:noninja fortran pkgconfig USE_GITHUB= yes GH_ACCOUNT= susilehtola -GH_TAGNAME= 695bd16 +GH_TAGNAME= b9279190bbd82fef33968e88bad706c8e213b6e4 USE_LDCONFIG= yes TEST_TARGET= test CMAKE_ON= BUILD_SHARED_LIBS CMAKE_ARGS= -DERKALE_SYSTEM_LIBRARY=${DATADIR}/basis PLIST_SUB= SUFFIX="${SUFFIX}" .if ${FLAVOR} == serial CMAKE_OFF= USE_OPENMP .else # parallel CMAKE_ON+= USE_OPENMP SUFFIX= _omp +LIB_DEPENDS+= libomp.so:devel/openmp .endif OPTIONS_SINGLE= LINALG OPTIONS_SINGLE_LINALG= NETLIB OPENBLAS OPTIONS_DEFAULT= NETLIB 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 ${LOCALBASE}/lib/libblas.so NETLIB_LIB_DEPENDS= libcblas.so:math/cblas OPENBLAS_USES= blaslapack:openblas OPENBLAS_CMAKE_ON= -DLAPACK_LIBRARIES:STRING=-lopenblas -DBLAS_LIBRARIES:STRING=-lopenblasp OPENBLAS_BROKEN= hits the number of threads limit: https://github.com/xianyi/OpenBLAS/issues/1882 # use clang from ports because cmake can't find OpenMP with base clang, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=223678 # have the same compiler for both serial and parallel flavors so that performance numbers can be compared BUILD_DEPENDS+= clang${LLVM_DEFAULT}:devel/llvm${LLVM_DEFAULT} CPP= clang-cpp${LLVM_DEFAULT} CC= clang${LLVM_DEFAULT} CXX= clang++${LLVM_DEFAULT} .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 Index: head/science/erkale/distinfo =================================================================== --- head/science/erkale/distinfo (revision 508715) +++ head/science/erkale/distinfo (revision 508716) @@ -1,3 +1,3 @@ -TIMESTAMP = 1555189363 -SHA256 (susilehtola-erkale-g20190412-695bd16_GH0.tar.gz) = 7661d9d6a233ab37850e8d8f3047ae7fc778f1633c27859a2c7b10e3219302aa -SIZE (susilehtola-erkale-g20190412-695bd16_GH0.tar.gz) = 72662800 +TIMESTAMP = 1565601219 +SHA256 (susilehtola-erkale-g20190812-b9279190bbd82fef33968e88bad706c8e213b6e4_GH0.tar.gz) = fe518080a1cc3bf273bd74e2b47f63dd341bfc3c68841d73786adf90e1758882 +SIZE (susilehtola-erkale-g20190812-b9279190bbd82fef33968e88bad706c8e213b6e4_GH0.tar.gz) = 72700305 Index: head/science/erkale/pkg-plist =================================================================== --- head/science/erkale/pkg-plist (revision 508715) +++ head/science/erkale/pkg-plist (revision 508716) @@ -1,92 +1,93 @@ bin/erkale%%SUFFIX%% bin/erkale_adf_emd%%SUFFIX%% bin/erkale_bastool%%SUFFIX%% bin/erkale_casida%%SUFFIX%% bin/erkale_copt%%SUFFIX%% bin/erkale_copt_plateau%%SUFFIX%% bin/erkale_cube%%SUFFIX%% bin/erkale_emd%%SUFFIX%% bin/erkale_fchkpt%%SUFFIX%% +bin/erkale_genlinconf%%SUFFIX%% bin/erkale_geom%%SUFFIX%% bin/erkale_loc%%SUFFIX%% bin/erkale_pop%%SUFFIX%% bin/erkale_slaterfit%%SUFFIX%% bin/erkale_xrs%%SUFFIX%% include/erkale%%SUFFIX%%/bader.h include/erkale%%SUFFIX%%/badergrid.h include/erkale%%SUFFIX%%/basis.h include/erkale%%SUFFIX%%/basislibrary.h include/erkale%%SUFFIX%%/boys.h include/erkale%%SUFFIX%%/broyden.h include/erkale%%SUFFIX%%/casida/casida.h include/erkale%%SUFFIX%%/casida/casida_grid.h include/erkale%%SUFFIX%%/chebyshev.h include/erkale%%SUFFIX%%/checkpoint.h include/erkale%%SUFFIX%%/completeness/completeness_profile.h include/erkale%%SUFFIX%%/completeness/optimize_completeness.h include/erkale%%SUFFIX%%/density_fitting.h include/erkale%%SUFFIX%%/dftfuncs.h include/erkale%%SUFFIX%%/dftgrid.h include/erkale%%SUFFIX%%/diis.h include/erkale%%SUFFIX%%/elements.h include/erkale%%SUFFIX%%/emd/emd.h include/erkale%%SUFFIX%%/emd/emd_gto.h include/erkale%%SUFFIX%%/emd/emd_similarity.h include/erkale%%SUFFIX%%/emd/emd_sto.h include/erkale%%SUFFIX%%/emd/emdcube.h include/erkale%%SUFFIX%%/emd/gto_fourier.h include/erkale%%SUFFIX%%/emd/spherical_expansion.h include/erkale%%SUFFIX%%/eri_digest.h include/erkale%%SUFFIX%%/erichol.h include/erkale%%SUFFIX%%/erifit.h include/erkale%%SUFFIX%%/eriscreen.h include/erkale%%SUFFIX%%/eritable.h include/erkale%%SUFFIX%%/eriworker.h include/erkale%%SUFFIX%%/external/fchkpt_tools.h include/erkale%%SUFFIX%%/external/storage.h include/erkale%%SUFFIX%%/find_molecules.h include/erkale%%SUFFIX%%/gaunt.h include/erkale%%SUFFIX%%/gdm.h include/erkale%%SUFFIX%%/global.h include/erkale%%SUFFIX%%/guess.h include/erkale%%SUFFIX%%/hirshfeld.h include/erkale%%SUFFIX%%/hirshfeldi.h include/erkale%%SUFFIX%%/integrals.h include/erkale%%SUFFIX%%/lbfgs.h include/erkale%%SUFFIX%%/lebedev.h include/erkale%%SUFFIX%%/linalg.h include/erkale%%SUFFIX%%/lmgrid.h include/erkale%%SUFFIX%%/lobatto.h include/erkale%%SUFFIX%%/localization.h include/erkale%%SUFFIX%%/mathf.h include/erkale%%SUFFIX%%/obara-saika.h include/erkale%%SUFFIX%%/properties.h include/erkale%%SUFFIX%%/pzstability.h include/erkale%%SUFFIX%%/sap.h include/erkale%%SUFFIX%%/scf.h include/erkale%%SUFFIX%%/settings.h include/erkale%%SUFFIX%%/slaterfit/form_exponents.h include/erkale%%SUFFIX%%/slaterfit/solve_coefficients.h include/erkale%%SUFFIX%%/solidharmonics.h include/erkale%%SUFFIX%%/spherical_harmonics.h include/erkale%%SUFFIX%%/stockholder.h include/erkale%%SUFFIX%%/stringutil.h include/erkale%%SUFFIX%%/tempered.h include/erkale%%SUFFIX%%/timer.h include/erkale%%SUFFIX%%/trrh.h include/erkale%%SUFFIX%%/unitary.h include/erkale%%SUFFIX%%/xrs/bfprod.h include/erkale%%SUFFIX%%/xrs/fourierprod.h include/erkale%%SUFFIX%%/xrs/lmtrans.h include/erkale%%SUFFIX%%/xrs/momentum_series.h include/erkale%%SUFFIX%%/xrs/xrsscf.h include/erkale%%SUFFIX%%/xyzutils.h include/erkale%%SUFFIX%%/zmatrix.h lib/liberkale%%SUFFIX%%.so lib/liberkale%%SUFFIX%%.so.0.1.0 lib/liberkale_cmp%%SUFFIX%%.so lib/liberkale_cmp%%SUFFIX%%.so.0.1.0 lib/liberkale_emd%%SUFFIX%%.so lib/liberkale_emd%%SUFFIX%%.so.0.1.0 lib/liberkale_xrs%%SUFFIX%%.so lib/liberkale_xrs%%SUFFIX%%.so.0.1.0