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Tue, 4 Jan 2022 20:26:40 +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 204KQeQ9014365; Tue, 4 Jan 2022 20:26:40 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 204KQeTU014364; Tue, 4 Jan 2022 20:26:40 GMT (envelope-from git) Date: Tue, 4 Jan 2022 20:26:40 GMT Message-Id: <202201042026.204KQeTU014364@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: 912aa553ca9b - main - science/multicharge: New port: Electronegativity equilibration model for atomic partial charges List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: dev-commits-ports-main@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; 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mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=912aa553ca9bc33bb5597f77c5067a14c10d41e2 commit 912aa553ca9bc33bb5597f77c5067a14c10d41e2 Author: Yuri Victorovich AuthorDate: 2022-01-04 20:26:13 +0000 Commit: Yuri Victorovich CommitDate: 2022-01-04 20:26:13 +0000 science/multicharge: New port: Electronegativity equilibration model for atomic partial charges --- science/Makefile | 1 + science/multicharge/Makefile | 24 ++++++++++++++++++++++ science/multicharge/distinfo | 3 +++ science/multicharge/files/patch-CMakeLists.txt | 10 +++++++++ science/multicharge/pkg-descr | 6 ++++++ science/multicharge/pkg-plist | 28 ++++++++++++++++++++++++++ 6 files changed, 72 insertions(+) diff --git a/science/Makefile b/science/Makefile index 0b55ab8f4f9d..addb46a165d5 100644 --- a/science/Makefile +++ b/science/Makefile @@ -168,6 +168,7 @@ SUBDIR += mpqc SUBDIR += msms SUBDIR += mstore + SUBDIR += multicharge SUBDIR += multiwfn SUBDIR += namd SUBDIR += nest diff --git a/science/multicharge/Makefile b/science/multicharge/Makefile new file mode 100644 index 000000000000..760c8537ffda --- /dev/null +++ b/science/multicharge/Makefile @@ -0,0 +1,24 @@ +PORTNAME= multicharge +DISTVERSIONPREFIX= v +DISTVERSION= 0.1.2 +CATEGORIES= science # chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Electronegativity equilibration model for atomic partial charges + +LICENSE= APACHE20 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= mstore>0:science/mstore +LIB_DEPENDS= libmctc-lib.so:science/mctc-lib \ + libopenblas.so:math/openblas + +USES= cmake:testing fortran +USE_LDCONFIG= yes + +USE_GITHUB= yes +GH_ACCOUNT= grimme-lab + +CMAKE_ON= BUILD_SHARED_LIBS + +.include diff --git a/science/multicharge/distinfo b/science/multicharge/distinfo new file mode 100644 index 000000000000..b045a4aebc06 --- /dev/null +++ b/science/multicharge/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1641326272 +SHA256 (grimme-lab-multicharge-v0.1.2_GH0.tar.gz) = e63a159544b619b3529a78b761fc8319bb9ca977cfcea1cc8005459b7092712e +SIZE (grimme-lab-multicharge-v0.1.2_GH0.tar.gz) = 38379 diff --git a/science/multicharge/files/patch-CMakeLists.txt b/science/multicharge/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..27e72d7403d3 --- /dev/null +++ b/science/multicharge/files/patch-CMakeLists.txt @@ -0,0 +1,10 @@ +--- CMakeLists.txt.orig 2022-01-04 19:58:58 UTC ++++ CMakeLists.txt +@@ -126,5 +126,7 @@ install( + ) + + # add the testsuite ++if (BUILD_TESTING) + enable_testing() + add_subdirectory("test") ++endif() diff --git a/science/multicharge/pkg-descr b/science/multicharge/pkg-descr new file mode 100644 index 000000000000..8edb7cc34661 --- /dev/null +++ b/science/multicharge/pkg-descr @@ -0,0 +1,6 @@ +mstore is molecular structure store for testing. + +It allows to store molecular structures in computational chemistry +software. + +WWW: https://github.com/grimme-lab/mstore diff --git a/science/multicharge/pkg-plist b/science/multicharge/pkg-plist new file mode 100644 index 000000000000..f4ddd77d7a9a --- /dev/null +++ b/science/multicharge/pkg-plist @@ -0,0 +1,28 @@ +bin/multicharge +include/multicharge/GNU-10.3.0/multicharge.mod +include/multicharge/GNU-10.3.0/multicharge_blas.mod +include/multicharge/GNU-10.3.0/multicharge_cutoff.mod +include/multicharge/GNU-10.3.0/multicharge_data.mod +include/multicharge/GNU-10.3.0/multicharge_data_covrad.mod +include/multicharge/GNU-10.3.0/multicharge_ewald.mod +include/multicharge/GNU-10.3.0/multicharge_lapack.mod +include/multicharge/GNU-10.3.0/multicharge_model.mod +include/multicharge/GNU-10.3.0/multicharge_ncoord.mod +include/multicharge/GNU-10.3.0/multicharge_output.mod +include/multicharge/GNU-10.3.0/multicharge_param.mod +include/multicharge/GNU-10.3.0/multicharge_param_eeq2019.mod +include/multicharge/GNU-10.3.0/multicharge_version.mod +include/multicharge/GNU-10.3.0/multicharge_wignerseitz.mod +lib/cmake/multicharge/Findcustom-blas.cmake +lib/cmake/multicharge/Findcustom-lapack.cmake +lib/cmake/multicharge/Findmctc-lib.cmake +lib/cmake/multicharge/Findmstore.cmake +lib/cmake/multicharge/multicharge-config-version.cmake +lib/cmake/multicharge/multicharge-config.cmake +lib/cmake/multicharge/multicharge-targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/multicharge/multicharge-targets.cmake +lib/cmake/multicharge/multicharge-utils.cmake +lib/libmulticharge.so +lib/libmulticharge.so.0 +lib/libmulticharge.so.0.1.2 +libdata/pkgconfig/multicharge.pc