diff --git a/science/erkale/Makefile b/science/erkale/Makefile index c99f52081788..770e6e9bf0cc 100644 --- a/science/erkale/Makefile +++ b/science/erkale/Makefile @@ -1,73 +1,76 @@ PORTNAME= erkale -DISTVERSION= g20220405 -PORTREVISION= 11 +DISTVERSION= g20260415 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry program to solve the electronic structure of atoms WWW= https://github.com/susilehtola/erkale LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/COPYING 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 \ libsz.so:science/libaec \ libxc.so:science/libxc RUN_DEPENDS= ${LOCALBASE}/share/erkale/basis/6-21G.gbs:science/erkale-pseudopotentials FLAVORS= parallel serial FLAVOR?= ${FLAVORS:[1]} serial_PKGNAMESUFFIX= -serial USES= cmake:noninja compiler:c11 fortran pkgconfig USE_LDCONFIG= yes USE_CXXSTD= c++14 # fix build with clang16 due to use of deprecated feature std::random_shuffle USE_GITHUB= yes GH_ACCOUNT= susilehtola -GH_TAGNAME= f005a9ed588d7b6fcda54648db16523419308cbd +GH_TAGNAME= 71a378a85ecb14e5a7615e5ccd18eb3fb9335736 TEST_TARGET= test CMAKE_ON= BUILD_SHARED_LIBS CMAKE_ARGS= -DERKALE_SYSTEM_LIBRARY=${DATADIR}/basis PLIST_SUB= SUFFIX="${SUFFIX}" .if ${FLAVOR} == serial CMAKE_OFF= USE_OPENMP .else # parallel CMAKE_ON+= USE_OPENMP SUFFIX= _omp . if !exists(/usr/include/omp.h) BROKEN= requires OpenMP support that is missing on this architecture . endif .endif OPTIONS_SINGLE= LINALG OPTIONS_SINGLE_LINALG= NETLIB OPENBLAS OPTIONS_DEFAULT= OPENBLAS 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 NETLIB_BROKEN= choosing NETLIB causes a conflict: openblas-0.3.7_3,1 conflicts with cblas-1.0_12 on /usr/local/include/cblas.h OPENBLAS_USES= blaslapack:openblas OPENBLAS_CMAKE_ON= -DLAPACK_LIBRARIES:STRING=-lopenblas -DBLAS_LIBRARIES:STRING=-lopenblas .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} + @if [ -d ${STAGEDIR}${PREFIX}/include/erkale ]; then \ + ${MV} ${STAGEDIR}${PREFIX}/include/erkale ${STAGEDIR}${PREFIX}/include/erkale${SUFFIX}; \ + fi + @if [ -e ${STAGEDIR}${PREFIX}/bin/erkale_bastool ]; then \ + ${MV} ${STAGEDIR}${PREFIX}/bin/erkale_bastool ${STAGEDIR}${PREFIX}/bin/erkale_bastool${SUFFIX}; \ + fi .endif .include diff --git a/science/erkale/distinfo b/science/erkale/distinfo index 4b8075813bb9..84e27650e651 100644 --- a/science/erkale/distinfo +++ b/science/erkale/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1653414365 -SHA256 (susilehtola-erkale-g20220405-f005a9ed588d7b6fcda54648db16523419308cbd_GH0.tar.gz) = 70580f7c9e47c7daca55d5477dd5d40ce204250b5d42c8154fd5976460b07249 -SIZE (susilehtola-erkale-g20220405-f005a9ed588d7b6fcda54648db16523419308cbd_GH0.tar.gz) = 45624288 +TIMESTAMP = 1776702283 +SHA256 (susilehtola-erkale-g20260415-71a378a85ecb14e5a7615e5ccd18eb3fb9335736_GH0.tar.gz) = ceccd555f51d650d899e78d810791290bf3025c309b2d5be308c7b249a494fe4 +SIZE (susilehtola-erkale-g20260415-71a378a85ecb14e5a7615e5ccd18eb3fb9335736_GH0.tar.gz) = 45637133 diff --git a/science/erkale/files/patch-src_dftfuncs.cpp b/science/erkale/files/patch-src_dftfuncs.cpp deleted file mode 100644 index 7961ddc433b2..000000000000 --- a/science/erkale/files/patch-src_dftfuncs.cpp +++ /dev/null @@ -1,38 +0,0 @@ ---- src/dftfuncs.cpp.orig 2022-04-05 18:34:51 UTC -+++ src/dftfuncs.cpp -@@ -434,7 +434,7 @@ double exact_exchange(int func_id) { - } - - --#if XC_MAJOR_VERSION >= 6 -+#if XC_MAJOR_VERSION > 6 - switch(xc_hyb_type(&func)) { - case(XC_HYB_HYBRID): - f=xc_hyb_exx_coef(&func); -@@ -480,7 +480,7 @@ bool is_supported(int func_id) { - throw std::runtime_error(oss.str()); - } - // Get flag --#if XC_MAJOR_VERSION >= 6 -+#if XC_MAJOR_VERSION > 6 - switch(xc_hyb_type(&func)) { - case(XC_HYB_SEMILOCAL): - case(XC_HYB_HYBRID): -@@ -514,7 +514,7 @@ bool is_range_separated(int func_id, bool check) { - oss << "Functional "<= 6 -+#if XC_MAJOR_VERSION > 6 - ans=(xc_hyb_type(&func) == XC_HYB_CAM); - #else - // Get flag -@@ -571,7 +571,7 @@ void range_separation(int func_id, double & omega, dou - xc_func_set_ext_params(&func, pars.memptr()); - } - --#if XC_MAJOR_VERSION >= 6 -+#if XC_MAJOR_VERSION > 6 - switch(xc_hyb_type(&func)) { - case(XC_HYB_HYBRID): - case(XC_HYB_CAM):