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ESMTPS id 4NK8Mn4wFFzHyT; Sat, 26 Nov 2022 11:17:25 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.16.1/8.16.1) with ESMTP id 2AQBHPej070817; Sat, 26 Nov 2022 11:17:25 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 2AQBHPwH070816; Sat, 26 Nov 2022 11:17:25 GMT (envelope-from git) Date: Sat, 26 Nov 2022 11:17:25 GMT Message-Id: <202211261117.2AQBHPwH070816@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: aa9c528e7d7d - main - science/libint2-psi4: New port: Evaluate the integrals in modern atomic and molecular theory (psi4) List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: aa9c528e7d7d7f4ed8bd4a535c9ee4f5d815c477 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=aa9c528e7d7d7f4ed8bd4a535c9ee4f5d815c477 commit aa9c528e7d7d7f4ed8bd4a535c9ee4f5d815c477 Author: Yuri Victorovich AuthorDate: 2022-11-26 10:55:05 +0000 Commit: Yuri Victorovich CommitDate: 2022-11-26 11:04:46 +0000 science/libint2-psi4: New port: Evaluate the integrals in modern atomic and molecular theory (psi4) --- science/Makefile | 1 + science/libint2-psi4/Makefile | 35 +++++++ science/libint2-psi4/distinfo | 3 + science/libint2-psi4/files/build.patch | 13 +++ science/libint2-psi4/pkg-descr | 4 + science/libint2-psi4/pkg-plist | 163 +++++++++++++++++++++++++++++++++ 6 files changed, 219 insertions(+) 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 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 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