diff --git a/science/abinit/Makefile b/science/abinit/Makefile index f9395f78fd61..0dbf5ddee359 100644 --- a/science/abinit/Makefile +++ b/science/abinit/Makefile @@ -1,105 +1,108 @@ PORTNAME= abinit -DISTVERSION= 9.10.5 +DISTVERSION= 10.0.3 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Full-featured atomic-scale first-principles simulation software WWW= https://www.abinit.org LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/COPYING ONLY_FOR_ARCHS= amd64 powerpc64 powerpc64le BUILD_DEPENDS= gm4:devel/m4 \ ${PYNUMPY} \ ${PYTHON_PKGNAMEPREFIX}pygments>=0:textproc/py-pygments@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pandas>0:math/py-pandas@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}graphviz>0:graphics/py-graphviz@${PY_FLAVOR} LIB_DEPENDS= libelpa.so:math/elpa \ libsz.so:science/libaec \ libxc.so:science/libxc \ libfftw3.so:math/fftw3 \ libhdf5.so:science/hdf5 \ libxml2.so:textproc/libxml2 \ libnetcdf.so:science/netcdf \ libxmlf90.so:textproc/xmlf90 \ libwannier.so:science/wannier90 \ libnetcdff.so:science/netcdf-fortran RUN_DEPENDS= atompaw:science/atompaw -TEST_DEPENDS= ${PYNUMPY} \ +TEST_DEPENDS= bash:shells/bash \ + ${PYNUMPY} \ libyaml>0:textproc/libyaml USES= autoreconf:build blaslapack:netlib fortran gmake gnome localbase:ldflags \ python shebangfix USE_GITHUB= yes USE_GNOME= libxml2 SHEBANG_FILES= config/scripts/* doc/tutorial/paral_bandpw_assets/abinit.sub.* -SHEBANG_GLOB= *.py +SHEBANG_GLOB= *.py *.sh GNU_CONFIGURE= yes CONFIGURE_ENV= H5CC="${LOCALBASE}/bin/h5cc" \ HDF5_CFLAGS="-I${LOCALBASE}/include" \ HDF5_LDFLAGS="-L${LOCALBASE}/lib -lhdf5" \ LINALG_FCFLAGS="-I${LOCALBASE}/include/elpa-2019.05.002/modules" \ LINALG_LIBS="${BLASLIB} ${LAPACKLIB} -lelpa" \ NETCDF_FORTRAN_FCFLAGS=-I${LOCALBASE}/include \ XMLF90_FCFLAGS=-I${LOCALBASE}/include \ WANNIER90_LIBS="${BLASLIB} ${LAPACKLIB} -lwannier" CONFIGURE_ARGS= --with-fft --with-libxc --with-libxml2 --with-netcdf \ --with-netcdf-fortran --with-wannier90 --with-xmlf90 FCFLAGS+= -ffree-line-length-none TEST_TARGET= tests_abirules tests_buildsys # Many tests print RuntimeError, https://github.com/abinit/abinit/issues/64 TEST_WRKSRC= ${WRKSRC}/abichecks PORTDOCS= * +BINARY_ALIAS= git=false + OPTIONS_DEFINE= DOCS OPENMP OPENMPI OPTIONS_DEFAULT= OPENMP OPENMPI OPENMP_CONFIGURE_ENABLE= openmp OPENMP_LDFLAGS= -lomp OPENMPI_CONFIGURE_WITH= mpi=yes # BROKEN with MPICH4: see # To set back to mpich when this issue will be fixed. OPENMPI_USES= mpi:openmpi # fftw3 not enabled because libfftw3_mpi is required but not packaged OPENMPI_VARS= FCFLAGS+="`pkg-config --cflags ompi-fort`" OPENMPI_CONFIGURE_ENV= CC_LDFLAGS="${MPI_LIBS} ${LDFLAGS}" \ CXX_LDFLAGS="${MPI_LIBS} ${LDFLAGS}" \ FC_LDFLAGS="${MPI_LIBS} ${LDFLAGS}" \ CFLAGS="${MPI_CFLAGS} ${CFLAGS} ${CFLAGS_F2018}" \ MPI_CPPFLAGS="${MPI_CFLAGS}" \ MPI_FCFLAGS="`pkg-config --cflags ompi-fort`" \ MPI_LIBS="${MPI_LIBS}" \ MPI_LDFLAGS="${MPI_LIBS}" # When OpenMPI is enabled, put its related variables 1st to avoid conflicts with MPICH OPENMPI_CONFIGURE_ENV_OFF= CC_LDFLAGS="${LDFLAGS}" CXX_LDFLAGS="${LDFLAGS}" \ FC_LDFLAGS="${LDFLAGS}" CFLAGS="${CFLAGS}" .if defined(WITH_LEVMAR) # --with-levmar seems deprecated LIB_DEPENDS+= liblevmar.so:math/levmar CONFIGURE_ENV+= LEVMAR_LIBS="-llevmar ${BLASLIB} ${LAPACKLIB}" CONFIGURE_ARGS+= --with-levmar .endif .include .if ${GCC_DEFAULT} >= 10 FCFLAGS+= -fallow-argument-mismatch # see https://github.com/abinit/abinit/issues/41 .endif pre-configure: (cd ${WRKSRC} && ./autogen.sh) post-install-DOCS-on: ${REINPLACE_CMD} -e 's|/usr/bin/env python|${PYTHON_CMD}|' \ ${WRKSRC}/doc/tutorial/paral_moldyn_assets/diag_moldyn.py ${RM} ${WRKSRC}/doc/tutorial/paral_moldyn_assets/diag_moldyn.py.bak @${MKDIR} ${STAGEDIR}${DOCSDIR} ${CP} -R ${WRKSRC}/doc/tutorial ${STAGEDIR}${DOCSDIR} pre-test: ${TOUCH} ${TEST_WRKSRC}/make.log .include diff --git a/science/abinit/distinfo b/science/abinit/distinfo index 89d7bb17581b..d2b8c03f6c68 100644 --- a/science/abinit/distinfo +++ b/science/abinit/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1708573562 -SHA256 (abinit-abinit-9.10.5_GH0.tar.gz) = 2e37dd2400cfd1b01d0bd925650d50e8c59e587a8d799a74188deded4d53493b -SIZE (abinit-abinit-9.10.5_GH0.tar.gz) = 130746379 +TIMESTAMP = 1713294583 +SHA256 (abinit-abinit-10.0.3_GH0.tar.gz) = bd3d319dd6146890d2428a80da5eba1280e07f6e72489612dbad73bbf3043c9d +SIZE (abinit-abinit-10.0.3_GH0.tar.gz) = 132478613 diff --git a/science/abinit/files/patch-config_scripts_makemake b/science/abinit/files/patch-config_scripts_makemake index ee97e9a3e4df..7f57ca5af7c6 100644 --- a/science/abinit/files/patch-config_scripts_makemake +++ b/science/abinit/files/patch-config_scripts_makemake @@ -1,11 +1,11 @@ ---- config/scripts/makemake.orig 2020-12-26 16:36:41 UTC +--- config/scripts/makemake.orig 2024-04-16 19:11:37 UTC +++ config/scripts/makemake -@@ -408,7 +408,7 @@ if ( opts.run_clean ): +@@ -414,7 +414,7 @@ if ( opts.run_clean ): sys.exit(0) # Get Autotools versions -(m4_ret, m4_version) = getstatusoutput("m4 --version | sed 's/o/ /g' ") +(m4_ret, m4_version) = getstatusoutput("gm4 --version | sed 's/o/ /g' ") (ac_ret, ac_version) = getstatusoutput("autoconf --version") (am_ret, am_version) = getstatusoutput("automake --version") (lt_ret, lt_version) = getstatusoutput("libtool --version") diff --git a/science/abinit/files/patch-shared__common__src__02_clib__md5.c b/science/abinit/files/patch-shared__common__src__02_clib__md5.c deleted file mode 100644 index 16408c671ee0..000000000000 --- a/science/abinit/files/patch-shared__common__src__02_clib__md5.c +++ /dev/null @@ -1,11 +0,0 @@ ---- shared/common/src/02_clib/md5.c.orig 2017-02-28 12:02:53 UTC -+++ shared/common/src/02_clib/md5.c -@@ -47,7 +47,7 @@ - #ifdef HAVE_MALLOC_MALLOC_H - # include - #else --# include -+# include - #endif - - #include "md5.h" diff --git a/science/abinit/files/patch-shared_common_src_33__xc__lowlevel_libxc__tools.c b/science/abinit/files/patch-shared_common_src_33__xc__lowlevel_libxc__tools.c index cc74d5aac0e3..ac962841185f 100644 --- a/science/abinit/files/patch-shared_common_src_33__xc__lowlevel_libxc__tools.c +++ b/science/abinit/files/patch-shared_common_src_33__xc__lowlevel_libxc__tools.c @@ -1,20 +1,20 @@ ---- shared/common/src/33_xc_lowlevel/libxc_tools.c.orig 2023-04-24 13:01:07 UTC +--- shared/common/src/33_xc_lowlevel/libxc_tools.c.orig 2024-04-12 04:50:51 UTC +++ shared/common/src/33_xc_lowlevel/libxc_tools.c -@@ -73,7 +73,7 @@ void xc_get_family_constants(int *xc_cst_family_unknow +@@ -74,7 +74,7 @@ void xc_get_family_constants(int *xc_cst_family_unknow *xc_cst_family_oep = XC_FAMILY_OEP; *xc_cst_family_hyb_gga = XC_FAMILY_HYB_GGA; *xc_cst_family_hyb_mgga = XC_FAMILY_HYB_MGGA; -#if ( XC_MAJOR_VERSION > 5 ) +#if ( XC_MAJOR_VERSION > 6 ) /* ==== libXC v6.0 and later ==== */ *xc_cst_family_hyb_lda = XC_FAMILY_HYB_LDA; #else -@@ -364,7 +364,7 @@ void xc_func_set_grad_sig_threshold(XC(func_type) *xc_ +@@ -405,7 +405,7 @@ int xc_func_is_hybrid_from_id(int func_id) int xc_func_is_hybrid_from_id(int func_id) /* ==== Before libXC v6.0 ==== */ {int family; family=xc_family_from_id(func_id, NULL, NULL); -#if ( XC_MAJOR_VERSION > 5 ) +#if ( XC_MAJOR_VERSION > 6 ) /* ==== libXC v6.0 and later ==== */ if (family==XC_FAMILY_HYB_GGA || family==XC_FAMILY_HYB_MGGA || family==XC_FAMILY_HYB_LDA) {return 1;} diff --git a/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c b/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c index a68cb06767cd..ac22e42945c9 100644 --- a/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c +++ b/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c @@ -1,20 +1,20 @@ ---- shared/libpaw/src/libpaw_libxc.c.orig 2023-04-24 13:01:07 UTC +--- shared/libpaw/src/libpaw_libxc.c.orig 2024-04-12 04:50:51 UTC +++ shared/libpaw/src/libpaw_libxc.c -@@ -70,7 +70,7 @@ void libpaw_xc_get_family_constants(int *xc_cst_family +@@ -71,7 +71,7 @@ void libpaw_xc_get_family_constants(int *xc_cst_family *xc_cst_family_oep = XC_FAMILY_OEP; *xc_cst_family_hyb_gga = XC_FAMILY_HYB_GGA; *xc_cst_family_hyb_mgga = XC_FAMILY_HYB_MGGA; -#if ( XC_MAJOR_VERSION > 5 ) +#if ( XC_MAJOR_VERSION > 6 ) /* ==== libXC v6.0 and later ==== */ *xc_cst_family_hyb_lda = XC_FAMILY_HYB_LDA; #else -@@ -312,7 +312,7 @@ void libpaw_xc_func_set_sig_threshold(XC(func_type) *x +@@ -353,7 +353,7 @@ int libpaw_xc_func_is_hybrid_from_id(int func_id) */ int libpaw_xc_func_is_hybrid_from_id(int func_id) {int family; family=xc_family_from_id(func_id, NULL, NULL); -#if ( XC_MAJOR_VERSION > 5 ) +#if ( XC_MAJOR_VERSION > 6 ) /* ==== libXC v6.0 and later ==== */ if (family==XC_FAMILY_HYB_GGA || family==XC_FAMILY_HYB_MGGA || family==XC_FAMILY_HYB_LDA) {return 1;}