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authorYuri Victorovich <yuri@FreeBSD.org>2022-11-26 10:55:05 +0000
committerYuri Victorovich <yuri@FreeBSD.org>2022-11-26 11:04:46 +0000
commitaa9c528e7d7d7f4ed8bd4a535c9ee4f5d815c477 (patch)
tree75e69846f696956fd8b232d52b3f601e6f62c96c
parentaffc6502d525205e07e5770118a8dc8577bb7d1d (diff)
downloadports-aa9c528e7d7d7f4ed8bd4a535c9ee4f5d815c477.tar.gz
ports-aa9c528e7d7d7f4ed8bd4a535c9ee4f5d815c477.zip
science/libint2-psi4: New port: Evaluate the integrals in modern atomic and molecular theory (psi4)
-rw-r--r--science/Makefile1
-rw-r--r--science/libint2-psi4/Makefile35
-rw-r--r--science/libint2-psi4/distinfo3
-rw-r--r--science/libint2-psi4/files/build.patch13
-rw-r--r--science/libint2-psi4/pkg-descr4
-rw-r--r--science/libint2-psi4/pkg-plist163
6 files changed, 219 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile
index d03c526d0235..eea5525542a8 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -152,6 +152,7 @@
SUBDIR += libgridxc
SUBDIR += libint
SUBDIR += libint2
+ SUBDIR += libint2-psi4
SUBDIR += libkml
SUBDIR += liblinear
SUBDIR += libmbd
diff --git a/science/libint2-psi4/Makefile b/science/libint2-psi4/Makefile
new file mode 100644
index 000000000000..ae4617206194
--- /dev/null
+++ b/science/libint2-psi4/Makefile
@@ -0,0 +1,35 @@
+PORTNAME= libint2-psi4
+DISTVERSION= 0.1
+CATEGORIES= science
+MASTER_SITES= https://github.com/loriab/libint/releases/download/v${DISTVERSION}/
+DISTFILES= Libint2-export-5-4-3-6-5-4_mm4f12ob2.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= ${WRKDIR}/libint-2.7.1
+
+CMAKE_ARGS= -DLIBINT2_SHGAUSS_ORDERING=gaussian \
+ -DPython_EXECUTABLE=${PYTHON_CMD}
+CMAKE_ON= BUILD_SHARED_LIBS \
+ REQUIRE_CXX_API
+CMAKE_OFF= ENABLE_FORTRAN \
+ REQUIRE_CXX_API_COMPILED
+
+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}
+
+.include <bsd.port.mk>
diff --git a/science/libint2-psi4/distinfo b/science/libint2-psi4/distinfo
new file mode 100644
index 000000000000..f4f0dd6c9ea4
--- /dev/null
+++ b/science/libint2-psi4/distinfo
@@ -0,0 +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
diff --git a/science/libint2-psi4/files/build.patch b/science/libint2-psi4/files/build.patch
new file mode 100644
index 000000000000..305c55ea670b
--- /dev/null
+++ b/science/libint2-psi4/files/build.patch
@@ -0,0 +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
+ OBJECT_DIR = CMakeFiles/int-obj.dir
+ OBJECT_FILE_DIR = CMakeFiles/int-obj.dir/Unity
diff --git a/science/libint2-psi4/pkg-descr b/science/libint2-psi4/pkg-descr
new file mode 100644
index 000000000000..7f60d82c3859
--- /dev/null
+++ b/science/libint2-psi4/pkg-descr
@@ -0,0 +1,4 @@
+Libint is a library for evaluating ERI (electron replusion integral)
+over Cartesian Gaussian fuctions for modern atomic and molecular theory.
+
+Spacial build for science/psi4.
diff --git a/science/libint2-psi4/pkg-plist b/science/libint2-psi4/pkg-plist
new file mode 100644
index 000000000000..9fda97e6afb9
--- /dev/null
+++ b/science/libint2-psi4/pkg-plist
@@ -0,0 +1,163 @@
+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/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.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
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+share/libint/2.7.1/basis/sto-6g.g94
+@dir include/libint2/fortran
+@dir include/libint2/tests/eri
+@dir include/libint2/tests/fortran
+@dir include/libint2/tests/hartree-fock