diff --git a/science/abinit/Makefile b/science/abinit/Makefile index 26f3e310280b..32b7beba5155 100644 --- a/science/abinit/Makefile +++ b/science/abinit/Makefile @@ -1,98 +1,97 @@ PORTNAME= abinit -DISTVERSION= 9.6.2 -PORTREVISION= 3 +DISTVERSION= 9.8.4 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 \ libelpa.so:math/elpa \ 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= ${PYNUMPY} \ libyaml>0:textproc/libyaml USES= autoreconf:build blaslapack:netlib fortran gmake gnome localbase:ldflags \ python:3.7+ shebangfix USE_GITHUB= yes USE_GNOME= libxml2 -SHEBANG_FILES= config/scripts/* doc/tutorial/paral_gspw_assets/abinit.sub.* +SHEBANG_FILES= config/scripts/* doc/tutorial/paral_bandpw_assets/abinit.sub.* SHEBANG_GLOB= *.py GNU_CONFIGURE= yes CONFIGURE_ENV= CC_LDFLAGS="${LDFLAGS}" CXX_LDFLAGS="${LDFLAGS}" FC_LDFLAGS="${LDFLAGS}" \ 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 +TEST_TARGET= tests_abirules tests_buildsys # Many tests print RuntimeError, https://github.com/abinit/abinit/issues/64 TEST_WRKSRC= ${WRKSRC}/abichecks PORTDOCS= * OPTIONS_DEFINE= DOCS OPENMP MPI OPTIONS_DEFAULT= OPENMP MPI OPENMP_CONFIGURE_ENABLE= openmp OPENMP_LDFLAGS= -lomp MPI_CONFIGURE_WITH= mpi=yes # fftw3 not enabled because libfftw3_mpi is required but not packaged MPI_VARS= FFLAGS+=-I${LOCALBASE}/include FCFLAGS+=-I${LOCALBASE}/include \ CONFIGURE_ENV+=MPI_LIBS="`pkg-config --libs mpich` -lmpifort" \ CONFIGURE_ENV+MPI_LDFLAGS="`pkg-config --libs mpich` -lmpifort" MPI_BUILD_DEPENDS= mpich>0:net/mpich MPI_RUN_DEPENDS= mpich>0:net/mpich .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 2a6ff478e59d..cab8c15bb51f 100644 --- a/science/abinit/distinfo +++ b/science/abinit/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1659120938 -SHA256 (abinit-abinit-9.6.2_GH0.tar.gz) = 5fba537bac99f53ae02781f1f374247503241b80ce329dc51fe2e986b13198f0 -SIZE (abinit-abinit-9.6.2_GH0.tar.gz) = 109189300 +TIMESTAMP = 1686597792 +SHA256 (abinit-abinit-9.8.4_GH0.tar.gz) = 1b981140cb837c22f037a5dc8ec9769c007517e972ba667396ee300e006f543d +SIZE (abinit-abinit-9.8.4_GH0.tar.gz) = 128443869 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 a8a5148e399e..cc74d5aac0e3 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 @@ -1,35 +1,20 @@ ---- shared/common/src/33_xc_lowlevel/libxc_tools.c.orig 2021-11-09 07:25:16 UTC +--- 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 -@@ -70,8 +70,8 @@ void xc_get_family_constants(int *xc_cst_family_unknow - *xc_cst_family_mgga = XC_FAMILY_MGGA; - *xc_cst_family_lca = XC_FAMILY_LCA; +@@ -73,7 +73,7 @@ void xc_get_family_constants(int *xc_cst_family_unknow *xc_cst_family_oep = XC_FAMILY_OEP; --#if ( XC_MAJOR_VERSION > 5 ) --/* ==== libXC v6.0 and later ==== */ -+#if ( XC_MAJOR_VERSION > 6 ) -+/* ==== After libXC v6.0 ==== */ - *xc_cst_family_hyb_gga = -11; - *xc_cst_family_hyb_mgga = -11; + *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 -@@ -137,8 +137,8 @@ void xc_get_hybrid_constants(int *xc_cst_hyb_none, - int *xc_cst_hyb_double_hybrid, - int *xc_cst_hyb_mixture) - { --#if ( XC_MAJOR_VERSION > 5 ) --/* ==== libXC v6.0 and later ==== */ -+#if ( XC_MAJOR_VERSION > 6 ) -+/* ==== After libXC v6.0 ==== */ - *xc_cst_hyb_none = XC_HYB_NONE; - *xc_cst_hyb_fock = XC_HYB_FOCK; - *xc_cst_hyb_pt2 = XC_HYB_PT2; -@@ -348,8 +348,8 @@ void xc_func_set_density_threshold(XC(func_type) *xc_f - * =============================================================== - */ +@@ -364,7 +364,7 @@ void xc_func_set_grad_sig_threshold(XC(func_type) *xc_ int xc_func_is_hybrid_from_id(int func_id) --#if ( XC_MAJOR_VERSION > 5 ) --/* ==== libXC v6.0 and later ==== */ -+#if ( XC_MAJOR_VERSION > 6 ) -+/* ==== After libXC v6.0 ==== */ - {xc_func_type func; int result=0; - if(xc_func_init(&func,func_id,XC_UNPOLARIZED)==0) - {if (func.hyb_number_terms>0) + /* ==== 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 f92ef919d312..a68cb06767cd 100644 --- a/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c +++ b/science/abinit/files/patch-shared_libpaw_src_libpaw__libxc.c @@ -1,35 +1,20 @@ ---- shared/libpaw/src/libpaw_libxc.c.orig 2021-11-09 07:25:16 UTC +--- shared/libpaw/src/libpaw_libxc.c.orig 2023-04-24 13:01:07 UTC +++ shared/libpaw/src/libpaw_libxc.c -@@ -67,8 +67,8 @@ void libpaw_xc_get_family_constants(int *xc_cst_family - *xc_cst_family_mgga = XC_FAMILY_MGGA; - *xc_cst_family_lca = XC_FAMILY_LCA; +@@ -70,7 +70,7 @@ void libpaw_xc_get_family_constants(int *xc_cst_family *xc_cst_family_oep = XC_FAMILY_OEP; --#if ( XC_MAJOR_VERSION > 5 ) --/* ==== libXC v6.0 and later ==== */ -+#if ( XC_MAJOR_VERSION > 6 ) -+/* ==== After libXC v6.0 ==== */ - *xc_cst_family_hyb_gga = -11; - *xc_cst_family_hyb_mgga = -11; + *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 -@@ -134,8 +134,8 @@ void libpaw_xc_get_hybrid_constants(int *xc_cst_hyb_no - int *xc_cst_hyb_double_hybrid, - int *xc_cst_hyb_mixture) - { --#if ( XC_MAJOR_VERSION > 5 ) --/* ==== libXC v6.0 and later ==== */ -+#if ( XC_MAJOR_VERSION > 6 ) -+/* ==== After libXC v6.0 ==== */ - *xc_cst_hyb_none = XC_HYB_NONE; - *xc_cst_hyb_fock = XC_HYB_FOCK; - *xc_cst_hyb_pt2 = XC_HYB_PT2; -@@ -345,8 +345,8 @@ void libpaw_xc_func_set_density_threshold(XC(func_type - * =============================================================== +@@ -312,7 +312,7 @@ void libpaw_xc_func_set_sig_threshold(XC(func_type) *x */ int libpaw_xc_func_is_hybrid_from_id(int func_id) --#if ( XC_MAJOR_VERSION > 5 ) --/* ==== libXC v6.0 and later ==== */ -+#if ( XC_MAJOR_VERSION > 6 ) -+/* ==== After libXC v6.0 ==== */ - {xc_func_type func; int result=0; - if(xc_func_init(&func,func_id,XC_UNPOLARIZED)==0) - {if (func.hyb_number_terms>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;}