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Tue, 18 Jan 2022 02:42:07 GMT (envelope-from git) Date: Tue, 18 Jan 2022 02:42:07 GMT Message-Id: <202201180242.20I2g7FR047032@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: 8c3413a9f78f - main - science/simple-dftd3: New port: Reimplementation of the DFT-D3 program 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; 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: 8c3413a9f78f04d026de2a4901930fd4e891b311 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; 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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=8c3413a9f78f04d026de2a4901930fd4e891b311 commit 8c3413a9f78f04d026de2a4901930fd4e891b311 Author: Yuri Victorovich AuthorDate: 2022-01-18 02:33:39 +0000 Commit: Yuri Victorovich CommitDate: 2022-01-18 02:42:03 +0000 science/simple-dftd3: New port: Reimplementation of the DFT-D3 program --- science/Makefile | 1 + science/simple-dftd3/Makefile | 25 +++++++++++++++++++++++++ science/simple-dftd3/distinfo | 3 +++ science/simple-dftd3/pkg-descr | 6 ++++++ science/simple-dftd3/pkg-plist | 38 ++++++++++++++++++++++++++++++++++++++ 5 files changed, 73 insertions(+) diff --git a/science/Makefile b/science/Makefile index b15f99a38212..329842078768 100644 --- a/science/Makefile +++ b/science/Makefile @@ -366,6 +366,7 @@ SUBDIR += simgrid SUBDIR += simint SUBDIR += simlib + SUBDIR += simple-dftd3 SUBDIR += simsmith SUBDIR += smoldyn SUBDIR += sparta diff --git a/science/simple-dftd3/Makefile b/science/simple-dftd3/Makefile new file mode 100644 index 000000000000..68ec3d62b538 --- /dev/null +++ b/science/simple-dftd3/Makefile @@ -0,0 +1,25 @@ +PORTNAME= simple-dftd3 +DISTVERSIONPREFIX= v +DISTVERSION= 0.5.0 +CATEGORIES= science # chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Reimplementation of the DFT-D3 program + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/COPYING + +BUILD_DEPENDS= mstore>0:science/mstore # see https://github.com/awvwgk/simple-dftd3/issues/11 +LIB_DEPENDS= libmctc-lib.so:science/mctc-lib \ + libopenblas.so:math/openblas \ + libtoml-f.so:textproc/toml-f + +USES= cmake:testing fortran +USE_LDCONFIG= yes + +USE_GITHUB= yes +GH_ACCOUNT= awvwgk + +CMAKE_ON= BUILD_SHARED_LIBS + +.include diff --git a/science/simple-dftd3/distinfo b/science/simple-dftd3/distinfo new file mode 100644 index 000000000000..88504521e74d --- /dev/null +++ b/science/simple-dftd3/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1642472686 +SHA256 (awvwgk-simple-dftd3-v0.5.0_GH0.tar.gz) = 47b2614c911085690075dda5af70391c93d9a43fe067eae15bb6db72eac33aab +SIZE (awvwgk-simple-dftd3-v0.5.0_GH0.tar.gz) = 433993 diff --git a/science/simple-dftd3/pkg-descr b/science/simple-dftd3/pkg-descr new file mode 100644 index 000000000000..c875293996de --- /dev/null +++ b/science/simple-dftd3/pkg-descr @@ -0,0 +1,6 @@ +A simple drop-in replacement for dftd3. + +This program provides a small and easy to use implementation of the +DFT-D3 dispersion correction. + +WWW: https://github.com/awvwgk/simple-dftd3 diff --git a/science/simple-dftd3/pkg-plist b/science/simple-dftd3/pkg-plist new file mode 100644 index 000000000000..234042c70b92 --- /dev/null +++ b/science/simple-dftd3/pkg-plist @@ -0,0 +1,38 @@ +bin/s-dftd3 +include/dftd3.h +include/s-dftd3.h +include/s-dftd3/GNU-10.3.0/dftd3.mod +include/s-dftd3/GNU-10.3.0/dftd3_api.mod +include/s-dftd3/GNU-10.3.0/dftd3_blas.mod +include/s-dftd3/GNU-10.3.0/dftd3_cutoff.mod +include/s-dftd3/GNU-10.3.0/dftd3_damping.mod +include/s-dftd3/GNU-10.3.0/dftd3_damping_atm.mod +include/s-dftd3/GNU-10.3.0/dftd3_damping_mzero.mod +include/s-dftd3/GNU-10.3.0/dftd3_damping_optimizedpower.mod +include/s-dftd3/GNU-10.3.0/dftd3_damping_rational.mod +include/s-dftd3/GNU-10.3.0/dftd3_damping_zero.mod +include/s-dftd3/GNU-10.3.0/dftd3_data.mod +include/s-dftd3/GNU-10.3.0/dftd3_data_covrad.mod +include/s-dftd3/GNU-10.3.0/dftd3_data_r4r2.mod +include/s-dftd3/GNU-10.3.0/dftd3_data_vdwrad.mod +include/s-dftd3/GNU-10.3.0/dftd3_disp.mod +include/s-dftd3/GNU-10.3.0/dftd3_model.mod +include/s-dftd3/GNU-10.3.0/dftd3_ncoord.mod +include/s-dftd3/GNU-10.3.0/dftd3_output.mod +include/s-dftd3/GNU-10.3.0/dftd3_param.mod +include/s-dftd3/GNU-10.3.0/dftd3_reference.mod +include/s-dftd3/GNU-10.3.0/dftd3_utils.mod +include/s-dftd3/GNU-10.3.0/dftd3_version.mod +lib/cmake/s-dftd3/Findcustom-blas.cmake +lib/cmake/s-dftd3/Findmctc-lib.cmake +lib/cmake/s-dftd3/Findmstore.cmake +lib/cmake/s-dftd3/Findtoml-f.cmake +lib/cmake/s-dftd3/s-dftd3-config-version.cmake +lib/cmake/s-dftd3/s-dftd3-config.cmake +lib/cmake/s-dftd3/s-dftd3-targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/s-dftd3/s-dftd3-targets.cmake +lib/cmake/s-dftd3/s-dftd3-utils.cmake +lib/libs-dftd3.so +lib/libs-dftd3.so.0 +lib/libs-dftd3.so.0.5.0 +libdata/pkgconfig/s-dftd3.pc