From nobody Tue Jan 04 19:36:15 2022 X-Original-To: dev-commits-ports-main@mlmmj.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mlmmj.nyi.freebsd.org (Postfix) with ESMTP id 4406A193F44A; Tue, 4 Jan 2022 19:36:16 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256 client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "R3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 4JT2sq73zMz3mt5; Tue, 4 Jan 2022 19:36:15 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org (gitrepo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:5]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id D2C231E8F8; Tue, 4 Jan 2022 19:36:15 +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 204JaFR1047454; Tue, 4 Jan 2022 19:36:15 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 204JaF5g047453; Tue, 4 Jan 2022 19:36:15 GMT (envelope-from git) Date: Tue, 4 Jan 2022 19:36:15 GMT Message-Id: <202201041936.204JaF5g047453@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: d40ba16676ec - main - science/mctc-lib: New port: Computation tool chain library to work with molecular structure data 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=d40ba16676ecd40fd3b0e5f13a5fe2d7484b0b57 commit d40ba16676ecd40fd3b0e5f13a5fe2d7484b0b57 Author: Yuri Victorovich AuthorDate: 2022-01-04 19:35:46 +0000 Commit: Yuri Victorovich CommitDate: 2022-01-04 19:36:13 +0000 science/mctc-lib: New port: Computation tool chain library to work with molecular structure data --- science/Makefile | 1 + science/mctc-lib/Makefile | 20 ++++++++++++++ science/mctc-lib/distinfo | 3 +++ science/mctc-lib/files/patch-CMakeLists.txt | 10 +++++++ science/mctc-lib/pkg-descr | 6 +++++ science/mctc-lib/pkg-plist | 41 +++++++++++++++++++++++++++++ 6 files changed, 81 insertions(+) diff --git a/science/Makefile b/science/Makefile index 05e7e6348f0f..9a935be3f24f 100644 --- a/science/Makefile +++ b/science/Makefile @@ -150,6 +150,7 @@ SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps + SUBDIR += mctc-lib SUBDIR += mcxtrace SUBDIR += mcxtrace-comps SUBDIR += mdynamix diff --git a/science/mctc-lib/Makefile b/science/mctc-lib/Makefile new file mode 100644 index 000000000000..45cd81c7f453 --- /dev/null +++ b/science/mctc-lib/Makefile @@ -0,0 +1,20 @@ +PORTNAME= mctc-lib +DISTVERSIONPREFIX= v +DISTVERSION= 0.2.3 +CATEGORIES= science # chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Computation tool chain library to work with molecular structure data + +LICENSE= APACHE20 +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake:testing fortran +USE_LDCONFIG= yes + +USE_GITHUB= yes +GH_ACCOUNT= grimme-lab + +CMAKE_ON= BUILD_SHARED_LIBS + +.include diff --git a/science/mctc-lib/distinfo b/science/mctc-lib/distinfo new file mode 100644 index 000000000000..bf18c44df152 --- /dev/null +++ b/science/mctc-lib/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1641324396 +SHA256 (grimme-lab-mctc-lib-v0.2.3_GH0.tar.gz) = d35168eca59d7bc938799e89f193cfe5f52383769eb02493bec73a1ef59e409b +SIZE (grimme-lab-mctc-lib-v0.2.3_GH0.tar.gz) = 83345 diff --git a/science/mctc-lib/files/patch-CMakeLists.txt b/science/mctc-lib/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..84e321220399 --- /dev/null +++ b/science/mctc-lib/files/patch-CMakeLists.txt @@ -0,0 +1,10 @@ +--- CMakeLists.txt.orig 2022-01-04 19:28:19 UTC ++++ CMakeLists.txt +@@ -91,5 +91,7 @@ install( + ) + + # add the testsuite ++if (BUILD_TESTING) + enable_testing() + add_subdirectory("test") ++endif() diff --git a/science/mctc-lib/pkg-descr b/science/mctc-lib/pkg-descr new file mode 100644 index 000000000000..ba7a357e5eb2 --- /dev/null +++ b/science/mctc-lib/pkg-descr @@ -0,0 +1,6 @@ +Common tool chain for working with molecular structure data in various +applications. This library provides a unified way to perform +operations on molecular structure data, like reading and writing to +common geometry file formats. + +WWW: https://grimme-lab.github.io/mctc-lib/ diff --git a/science/mctc-lib/pkg-plist b/science/mctc-lib/pkg-plist new file mode 100644 index 000000000000..94267cbaeed5 --- /dev/null +++ b/science/mctc-lib/pkg-plist @@ -0,0 +1,41 @@ +bin/mctc-convert +include/mctc-lib/GNU-10.3.0/mctc_env.mod +include/mctc-lib/GNU-10.3.0/mctc_env_accuracy.mod +include/mctc-lib/GNU-10.3.0/mctc_env_error.mod +include/mctc-lib/GNU-10.3.0/mctc_env_system.mod +include/mctc-lib/GNU-10.3.0/mctc_env_testing.mod +include/mctc-lib/GNU-10.3.0/mctc_io.mod +include/mctc-lib/GNU-10.3.0/mctc_io_constants.mod +include/mctc-lib/GNU-10.3.0/mctc_io_convert.mod +include/mctc-lib/GNU-10.3.0/mctc_io_filetype.mod +include/mctc-lib/GNU-10.3.0/mctc_io_math.mod +include/mctc-lib/GNU-10.3.0/mctc_io_read.mod +include/mctc-lib/GNU-10.3.0/mctc_io_read_ctfile.mod +include/mctc-lib/GNU-10.3.0/mctc_io_read_gaussian.mod +include/mctc-lib/GNU-10.3.0/mctc_io_read_genformat.mod +include/mctc-lib/GNU-10.3.0/mctc_io_read_pdb.mod +include/mctc-lib/GNU-10.3.0/mctc_io_read_turbomole.mod +include/mctc-lib/GNU-10.3.0/mctc_io_read_vasp.mod +include/mctc-lib/GNU-10.3.0/mctc_io_read_xyz.mod +include/mctc-lib/GNU-10.3.0/mctc_io_resize.mod +include/mctc-lib/GNU-10.3.0/mctc_io_structure.mod +include/mctc-lib/GNU-10.3.0/mctc_io_structure_info.mod +include/mctc-lib/GNU-10.3.0/mctc_io_symbols.mod +include/mctc-lib/GNU-10.3.0/mctc_io_utils.mod +include/mctc-lib/GNU-10.3.0/mctc_io_write.mod +include/mctc-lib/GNU-10.3.0/mctc_io_write_ctfile.mod +include/mctc-lib/GNU-10.3.0/mctc_io_write_gaussian.mod +include/mctc-lib/GNU-10.3.0/mctc_io_write_genformat.mod +include/mctc-lib/GNU-10.3.0/mctc_io_write_pdb.mod +include/mctc-lib/GNU-10.3.0/mctc_io_write_turbomole.mod +include/mctc-lib/GNU-10.3.0/mctc_io_write_vasp.mod +include/mctc-lib/GNU-10.3.0/mctc_io_write_xyz.mod +include/mctc-lib/GNU-10.3.0/mctc_version.mod +lib/cmake/mctc-lib/mctc-lib-config-version.cmake +lib/cmake/mctc-lib/mctc-lib-config.cmake +lib/cmake/mctc-lib/mctc-lib-targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/mctc-lib/mctc-lib-targets.cmake +lib/libmctc-lib.so +lib/libmctc-lib.so.0 +lib/libmctc-lib.so.0.2.3 +libdata/pkgconfig/mctc-lib.pc