diff --git a/science/libint2-psi4/Makefile b/science/libint2-psi4/Makefile index 89bef520f0d3..17bb8d317ad1 100644 --- a/science/libint2-psi4/Makefile +++ b/science/libint2-psi4/Makefile @@ -1,36 +1,40 @@ PORTNAME= libint2-psi4 -DISTVERSION= 0.1 -PORTREVISION= 1 +DISTVERSION= 0.1-${VERSION} CATEGORIES= science MASTER_SITES= https://github.com/loriab/libint/releases/download/v${DISTVERSION}/ -DISTFILES= Libint2-export-5-4-3-6-5-4_mm4f12ob2.tgz +DISTFILES= libint-${VERSION}-post1-5-4-3-6-5-4_mm4f12ob2_1.tgz MAINTAINER= yuri@FreeBSD.org COMMENT= Evaluate the integrals in modern atomic and molecular theory (psi4) WWW= https://github.com/evaleev/libint LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/COPYING LIB_DEPENDS= libboost_system.so:devel/boost-libs \ libgmpxx.so:math/gmp USES= cmake:testing eigen:3 python:build USE_LDCONFIG= yes -WRKSRC= ${WRKDIR}/libint-2.7.1 +WRKSRC= ${WRKDIR}/libint-${VERSION}-post1 CMAKE_ARGS= -DLIBINT2_SHGAUSS_ORDERING=gaussian \ -DPython_EXECUTABLE=${PYTHON_CMD} CMAKE_ON= BUILD_SHARED_LIBS \ REQUIRE_CXX_API CMAKE_OFF= ENABLE_FORTRAN \ REQUIRE_CXX_API_COMPILED +VERSION= 2.7.2 + +PLIST_SUB+= VER=${VERSION} + CONFLICTS= libint2 post-configure: # workaround for clang hanging on unity_1935_cxx.cxx, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=265809 - @cd ${BUILD_WRKSRC} && \ - ${SED} -e 's|%%BUILD_WRKSRC%%|${BUILD_WRKSRC}|g ; s|%%WRKDIR%%|${WRKDIR}|g' < ${FILESDIR}/build.patch | tee p | ${PATCH} + #@cd ${BUILD_WRKSRC} && \ + # ${SED} -e 's|%%BUILD_WRKSRC%%|${BUILD_WRKSRC}|g ; s|%%WRKDIR%%|${WRKDIR}|g' < ${FILESDIR}/build.patch | ${PATCH} + ${REINPLACE_CMD} -e 's| -O2 | |g' ${BUILD_WRKSRC}/build.ninja .include diff --git a/science/libint2-psi4/distinfo b/science/libint2-psi4/distinfo index f4f0dd6c9ea4..e4fb75646568 100644 --- a/science/libint2-psi4/distinfo +++ b/science/libint2-psi4/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1669405977 -SHA256 (Libint2-export-5-4-3-6-5-4_mm4f12ob2.tgz) = 2e1e4560992185ac0fbc74c53bc80476115ef9d0af60c9ad64c510ebe6235584 -SIZE (Libint2-export-5-4-3-6-5-4_mm4f12ob2.tgz) = 313090742 +TIMESTAMP = 1684466086 +SHA256 (libint-2.7.2-post1-5-4-3-6-5-4_mm4f12ob2_1.tgz) = 2d3a27510578f409fb080574721923c6d5bd06b13583a12d6823326be88236df +SIZE (libint-2.7.2-post1-5-4-3-6-5-4_mm4f12ob2_1.tgz) = 313189548 diff --git a/science/libint2-psi4/files/build.patch b/science/libint2-psi4/files/build.patch index 305c55ea670b..e55e7a3abb8b 100644 --- a/science/libint2-psi4/files/build.patch +++ b/science/libint2-psi4/files/build.patch @@ -1,13 +1,13 @@ - workaround for clang hanging on unity_1935_cxx.cxx, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=265809 --- build.ninja.orig 2022-11-25 16:11:30.230881000 -0800 +++ build.ninja 2022-11-25 16:10:18.165198000 -0800 @@ -890,7 +890,7 @@ build CMakeFiles/int-obj.dir/Unity/unity_1935_cxx.cxx.o: CXX_COMPILER__int-obj_Release %%BUILD_WRKSRC%%/CMakeFiles/int-obj.dir/Unity/unity_1935_cxx.cxx || cmake_object_order_depends_target_int-obj DEFINES = -D__COMPILING_LIBINT2=1 DEP_FILE = CMakeFiles/int-obj.dir/Unity/unity_1935_cxx.cxx.o.d - FLAGS = -O2 -pipe -fstack-protector-strong -fno-strict-aliasing -O2 -pipe -fstack-protector-strong -fno-strict-aliasing -DNDEBUG -fPIC -+ FLAGS = -pipe -fstack-protector-strong -fno-strict-aliasing -pipe -fstack-protector-strong -fno-strict-aliasing -DNDEBUG -fPIC - INCLUDES = -I%%BUILD_WRKSRC%%/include -I%%WRKDIR%%/libint-2.7.1/src -I%%WRKDIR%%/libint-2.7.1/include -I%%WRKDIR%%/libint-2.7.1/include/libint2 ++ FLAGS = -pipe -fstack-protector-strong -fno-strict-aliasing -pipe -fstack-protector-strong -fno-strict-aliasing -DNDEBUG -fPIC + INCLUDES = -I%%BUILD_WRKSRC%%/include -I%%WRKDIR%%/libint-2.7.2/src -I%%WRKDIR%%/libint-2.7.2/include -I%%WRKDIR%%/libint-2.7.2/include/libint2 OBJECT_DIR = CMakeFiles/int-obj.dir OBJECT_FILE_DIR = CMakeFiles/int-obj.dir/Unity diff --git a/science/libint2-psi4/pkg-plist b/science/libint2-psi4/pkg-plist index 9fda97e6afb9..41113b41d5de 100644 --- a/science/libint2-psi4/pkg-plist +++ b/science/libint2-psi4/pkg-plist @@ -1,163 +1,167 @@ include/libint2.h include/libint2.hpp include/libint2/GenericContract.h include/libint2/GenericGaussDeriv.h include/libint2/GenericGaussDeriv.impl.h include/libint2/GenericScale.h include/libint2/ITR_xs_xs.h include/libint2/OSVRR_sx_sx.h include/libint2/OSVRR_sx_sx_deriv.h include/libint2/OSVRR_xs_xs.h include/libint2/OSVRR_xs_xs_deriv.h include/libint2/VRR_GTG_1d_xx_xx.h include/libint2/VRR_GTG_1d_xx_xx_vec.h include/libint2/VRR_r12kg12_xs_xs.h include/libint2/atom.h include/libint2/basis.h include/libint2/boys.h include/libint2/boys_cheb7.h include/libint2/boys_cheb7_v2.h include/libint2/boys_fwd.h include/libint2/braket.h include/libint2/cartesian.h include/libint2/cgshell_ordering.h include/libint2/cgshellinfo.h include/libint2/chemistry/elements.h include/libint2/chemistry/sto3g_atomic_density.h include/libint2/config.h include/libint2/config2.h include/libint2/cxxapi.h include/libint2/deriv_iter.h include/libint2/deriv_map.h include/libint2/diis.h include/libint2/engine.h include/libint2/engine.impl.h include/libint2/initialize.h include/libint2/lcao/1body.h include/libint2/lcao/molden.h include/libint2/libint2_iface.h include/libint2/libint2_iface_internal.h include/libint2/libint2_params.h include/libint2/libint2_types.h include/libint2/numeric.h include/libint2/shell.h include/libint2/shgshell_ordering.h include/libint2/solidharmonics.h include/libint2/statics_definition.h include/libint2/tenno_cheb.h include/libint2/tenno_cheb15.h include/libint2/tensor.h include/libint2/tests/unit/fixture.h include/libint2/util/any.h include/libint2/util/array_adaptor.h include/libint2/util/compressed_pair.h +include/libint2/util/configuration.h include/libint2/util/cxxstd.h include/libint2/util/deprecated.h include/libint2/util/generated/libint2_iface.h include/libint2/util/generated/libint2_params.h include/libint2/util/generated/libint2_types.h include/libint2/util/intpart_iter.h include/libint2/util/intrinsic_operations.h include/libint2/util/intrinsic_types.h include/libint2/util/memory.h include/libint2/util/singleton.h include/libint2/util/small_vector.h include/libint2/util/timer.h include/libint2/util/type_traits.h include/libint2/util/vector.h include/libint2/util/vector_ppc.h include/libint2/util/vector_x86.h include/libint2/util_types.h lib/cmake/libint2/FindEigen3.cmake lib/cmake/libint2/libint2-config-version.cmake lib/cmake/libint2/libint2-config.cmake lib/cmake/libint2/libint2-targets-shared-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/libint2/libint2-targets-shared.cmake +lib/libint2-cxx.so +lib/libint2-cxx.so.2 lib/libint2.so lib/libint2.so.2 libdata/pkgconfig/libint2.pc -share/libint/2.7.1/basis/3-21g.g94 -share/libint/2.7.1/basis/6-311g_d_p_.g94 -share/libint/2.7.1/basis/6-31g.g94 -share/libint/2.7.1/basis/6-31g_d_.g94 -share/libint/2.7.1/basis/6-31g_d_p_.g94 -share/libint/2.7.1/basis/ano-rcc.g94 -share/libint/2.7.1/basis/aug-cc-pv5z-cabs.g94 -share/libint/2.7.1/basis/aug-cc-pvdz-cabs.g94 -share/libint/2.7.1/basis/aug-cc-pvqz-cabs.g94 -share/libint/2.7.1/basis/aug-cc-pvtz-cabs.g94 -share/libint/2.7.1/basis/augmentation-cc-pv5z-jkfit.g94 -share/libint/2.7.1/basis/augmentation-cc-pv5z-ri.g94 -share/libint/2.7.1/basis/augmentation-cc-pv5z.g94 -share/libint/2.7.1/basis/augmentation-cc-pv6z-ri.g94 -share/libint/2.7.1/basis/augmentation-cc-pv6z.g94 -share/libint/2.7.1/basis/augmentation-cc-pvdz-jkfit.g94 -share/libint/2.7.1/basis/augmentation-cc-pvdz-ri.g94 -share/libint/2.7.1/basis/augmentation-cc-pvdz.g94 -share/libint/2.7.1/basis/augmentation-cc-pvqz-jkfit.g94 -share/libint/2.7.1/basis/augmentation-cc-pvqz-ri.g94 -share/libint/2.7.1/basis/augmentation-cc-pvqz.g94 -share/libint/2.7.1/basis/augmentation-cc-pvtz-jkfit.g94 -share/libint/2.7.1/basis/augmentation-cc-pvtz-ri.g94 -share/libint/2.7.1/basis/augmentation-cc-pvtz.g94 -share/libint/2.7.1/basis/cc-pv5z-jkfit.g94 -share/libint/2.7.1/basis/cc-pv5z-ri.g94 -share/libint/2.7.1/basis/cc-pv5z.g94 -share/libint/2.7.1/basis/cc-pv6z-ri.g94 -share/libint/2.7.1/basis/cc-pv6z.g94 -share/libint/2.7.1/basis/cc-pvdz-f12-cabs.g94 -share/libint/2.7.1/basis/cc-pvdz-f12.g94 -share/libint/2.7.1/basis/cc-pvdz-jkfit.g94 -share/libint/2.7.1/basis/cc-pvdz-ri.g94 -share/libint/2.7.1/basis/cc-pvdz.g94 -share/libint/2.7.1/basis/cc-pvqz-f12-cabs.g94 -share/libint/2.7.1/basis/cc-pvqz-f12.g94 -share/libint/2.7.1/basis/cc-pvqz-jkfit.g94 -share/libint/2.7.1/basis/cc-pvqz-ri.g94 -share/libint/2.7.1/basis/cc-pvqz.g94 -share/libint/2.7.1/basis/cc-pvtz-f12-cabs.g94 -share/libint/2.7.1/basis/cc-pvtz-f12.g94 -share/libint/2.7.1/basis/cc-pvtz-jkfit.g94 -share/libint/2.7.1/basis/cc-pvtz-ri.g94 -share/libint/2.7.1/basis/cc-pvtz.g94 -share/libint/2.7.1/basis/def2-qzvp-c.g94 -share/libint/2.7.1/basis/def2-qzvp-j.g94 -share/libint/2.7.1/basis/def2-qzvp-jk.g94 -share/libint/2.7.1/basis/def2-qzvp.g94 -share/libint/2.7.1/basis/def2-qzvpd.g94 -share/libint/2.7.1/basis/def2-qzvpp-c.g94 -share/libint/2.7.1/basis/def2-qzvpp-j.g94 -share/libint/2.7.1/basis/def2-qzvpp-jk.g94 -share/libint/2.7.1/basis/def2-qzvpp.g94 -share/libint/2.7.1/basis/def2-qzvppd-c.g94 -share/libint/2.7.1/basis/def2-qzvppd.g94 -share/libint/2.7.1/basis/def2-sv(p)-c.g94 -share/libint/2.7.1/basis/def2-sv(p)-j.g94 -share/libint/2.7.1/basis/def2-sv(p)-jk.g94 -share/libint/2.7.1/basis/def2-sv(p).g94 -share/libint/2.7.1/basis/def2-sv.g94 -share/libint/2.7.1/basis/def2-svp-c.g94 -share/libint/2.7.1/basis/def2-svp-j.g94 -share/libint/2.7.1/basis/def2-svp-jk.g94 -share/libint/2.7.1/basis/def2-svp.g94 -share/libint/2.7.1/basis/def2-svpd-c.g94 -share/libint/2.7.1/basis/def2-svpd.g94 -share/libint/2.7.1/basis/def2-tzvp-c.g94 -share/libint/2.7.1/basis/def2-tzvp-j.g94 -share/libint/2.7.1/basis/def2-tzvp-jk.g94 -share/libint/2.7.1/basis/def2-tzvp.g94 -share/libint/2.7.1/basis/def2-tzvpd-c.g94 -share/libint/2.7.1/basis/def2-tzvpd.g94 -share/libint/2.7.1/basis/def2-tzvpp-c.g94 -share/libint/2.7.1/basis/def2-tzvpp-j.g94 -share/libint/2.7.1/basis/def2-tzvpp-jk.g94 -share/libint/2.7.1/basis/def2-tzvpp.g94 -share/libint/2.7.1/basis/def2-tzvppd-c.g94 -share/libint/2.7.1/basis/def2-tzvppd.g94 -share/libint/2.7.1/basis/mini.g94 -share/libint/2.7.1/basis/sto-3g.g94 -share/libint/2.7.1/basis/sto-6g.g94 +share/libint/%%VER%%/basis/3-21g.g94 +share/libint/%%VER%%/basis/6-311g_d_p_.g94 +share/libint/%%VER%%/basis/6-31g.g94 +share/libint/%%VER%%/basis/6-31g_d_.g94 +share/libint/%%VER%%/basis/6-31g_d_p_.g94 +share/libint/%%VER%%/basis/ano-rcc.g94 +share/libint/%%VER%%/basis/aug-cc-pv5z-cabs.g94 +share/libint/%%VER%%/basis/aug-cc-pvdz-cabs.g94 +share/libint/%%VER%%/basis/aug-cc-pvqz-cabs.g94 +share/libint/%%VER%%/basis/aug-cc-pvtz-cabs.g94 +share/libint/%%VER%%/basis/augmentation-cc-pv5z-jkfit.g94 +share/libint/%%VER%%/basis/augmentation-cc-pv5z-ri.g94 +share/libint/%%VER%%/basis/augmentation-cc-pv5z.g94 +share/libint/%%VER%%/basis/augmentation-cc-pv6z-ri.g94 +share/libint/%%VER%%/basis/augmentation-cc-pv6z.g94 +share/libint/%%VER%%/basis/augmentation-cc-pvdz-jkfit.g94 +share/libint/%%VER%%/basis/augmentation-cc-pvdz-ri.g94 +share/libint/%%VER%%/basis/augmentation-cc-pvdz.g94 +share/libint/%%VER%%/basis/augmentation-cc-pvqz-jkfit.g94 +share/libint/%%VER%%/basis/augmentation-cc-pvqz-ri.g94 +share/libint/%%VER%%/basis/augmentation-cc-pvqz.g94 +share/libint/%%VER%%/basis/augmentation-cc-pvtz-jkfit.g94 +share/libint/%%VER%%/basis/augmentation-cc-pvtz-ri.g94 +share/libint/%%VER%%/basis/augmentation-cc-pvtz.g94 +share/libint/%%VER%%/basis/cc-pv5z-jkfit.g94 +share/libint/%%VER%%/basis/cc-pv5z-ri.g94 +share/libint/%%VER%%/basis/cc-pv5z.g94 +share/libint/%%VER%%/basis/cc-pv6z-ri.g94 +share/libint/%%VER%%/basis/cc-pv6z.g94 +share/libint/%%VER%%/basis/cc-pvdz-f12-cabs.g94 +share/libint/%%VER%%/basis/cc-pvdz-f12.g94 +share/libint/%%VER%%/basis/cc-pvdz-jkfit.g94 +share/libint/%%VER%%/basis/cc-pvdz-ri.g94 +share/libint/%%VER%%/basis/cc-pvdz.g94 +share/libint/%%VER%%/basis/cc-pvqz-f12-cabs.g94 +share/libint/%%VER%%/basis/cc-pvqz-f12.g94 +share/libint/%%VER%%/basis/cc-pvqz-jkfit.g94 +share/libint/%%VER%%/basis/cc-pvqz-ri.g94 +share/libint/%%VER%%/basis/cc-pvqz.g94 +share/libint/%%VER%%/basis/cc-pvtz-f12-cabs.g94 +share/libint/%%VER%%/basis/cc-pvtz-f12.g94 +share/libint/%%VER%%/basis/cc-pvtz-jkfit.g94 +share/libint/%%VER%%/basis/cc-pvtz-mini.g94 +share/libint/%%VER%%/basis/cc-pvtz-ri.g94 +share/libint/%%VER%%/basis/cc-pvtz.g94 +share/libint/%%VER%%/basis/def2-qzvp-c.g94 +share/libint/%%VER%%/basis/def2-qzvp-j.g94 +share/libint/%%VER%%/basis/def2-qzvp-jk.g94 +share/libint/%%VER%%/basis/def2-qzvp.g94 +share/libint/%%VER%%/basis/def2-qzvpd.g94 +share/libint/%%VER%%/basis/def2-qzvpp-c.g94 +share/libint/%%VER%%/basis/def2-qzvpp-j.g94 +share/libint/%%VER%%/basis/def2-qzvpp-jk.g94 +share/libint/%%VER%%/basis/def2-qzvpp.g94 +share/libint/%%VER%%/basis/def2-qzvppd-c.g94 +share/libint/%%VER%%/basis/def2-qzvppd.g94 +share/libint/%%VER%%/basis/def2-sv(p)-c.g94 +share/libint/%%VER%%/basis/def2-sv(p)-j.g94 +share/libint/%%VER%%/basis/def2-sv(p)-jk.g94 +share/libint/%%VER%%/basis/def2-sv(p).g94 +share/libint/%%VER%%/basis/def2-sv.g94 +share/libint/%%VER%%/basis/def2-svp-c.g94 +share/libint/%%VER%%/basis/def2-svp-j.g94 +share/libint/%%VER%%/basis/def2-svp-jk.g94 +share/libint/%%VER%%/basis/def2-svp.g94 +share/libint/%%VER%%/basis/def2-svpd-c.g94 +share/libint/%%VER%%/basis/def2-svpd.g94 +share/libint/%%VER%%/basis/def2-tzvp-c.g94 +share/libint/%%VER%%/basis/def2-tzvp-j.g94 +share/libint/%%VER%%/basis/def2-tzvp-jk.g94 +share/libint/%%VER%%/basis/def2-tzvp.g94 +share/libint/%%VER%%/basis/def2-tzvpd-c.g94 +share/libint/%%VER%%/basis/def2-tzvpd.g94 +share/libint/%%VER%%/basis/def2-tzvpp-c.g94 +share/libint/%%VER%%/basis/def2-tzvpp-j.g94 +share/libint/%%VER%%/basis/def2-tzvpp-jk.g94 +share/libint/%%VER%%/basis/def2-tzvpp.g94 +share/libint/%%VER%%/basis/def2-tzvppd-c.g94 +share/libint/%%VER%%/basis/def2-tzvppd.g94 +share/libint/%%VER%%/basis/mini.g94 +share/libint/%%VER%%/basis/sto-3g.g94 +share/libint/%%VER%%/basis/sto-6g.g94 @dir include/libint2/fortran @dir include/libint2/tests/eri @dir include/libint2/tests/fortran @dir include/libint2/tests/hartree-fock