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Wed, 25 May 2022 02:06:09 GMT (envelope-from git) Date: Wed, 25 May 2022 02:06:09 GMT Message-Id: <202205250206.24P269HA054351@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: f4b77872080c - main - science/ukrmol+: New port: Code to compute electron and positron scattering from molecules 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: f4b77872080c762ffc3105a441145a6e0c94dcb7 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; 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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=f4b77872080c762ffc3105a441145a6e0c94dcb7 commit f4b77872080c762ffc3105a441145a6e0c94dcb7 Author: Yuri Victorovich AuthorDate: 2022-05-25 02:04:51 +0000 Commit: Yuri Victorovich CommitDate: 2022-05-25 02:06:06 +0000 science/ukrmol+: New port: Code to compute electron and positron scattering from molecules --- science/Makefile | 1 + science/ukrmol+/Makefile | 32 +++++++++++++++ science/ukrmol+/distinfo | 3 ++ science/ukrmol+/files/patch-CMakeLists.txt | 11 ++++++ science/ukrmol+/pkg-descr | 6 +++ science/ukrmol+/pkg-plist | 62 ++++++++++++++++++++++++++++++ 6 files changed, 115 insertions(+) diff --git a/science/Makefile b/science/Makefile index 632ca3d3067e..ec1bc1bf24bc 100644 --- a/science/Makefile +++ b/science/Makefile @@ -394,6 +394,7 @@ SUBDIR += thermofun SUBDIR += tinker SUBDIR += udunits + SUBDIR += ukrmol+ SUBDIR += v_sim SUBDIR += vipster SUBDIR += vmd diff --git a/science/ukrmol+/Makefile b/science/ukrmol+/Makefile new file mode 100644 index 000000000000..966a9639df91 --- /dev/null +++ b/science/ukrmol+/Makefile @@ -0,0 +1,32 @@ +PORTNAME= ukrmol+ +DISTVERSION= 3.2 +CATEGORIES= science # chemistry, physics +MASTER_SITES= https://zenodo.org/record/5799134/files/ +DISTNAME= ukrmol-out-${DISTVERSION} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Code to compute electron and positron scattering from molecules + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/COPYING + +LIB_DEPENDS= libGBTO.so:science/gbtolib \ + libgsl.so:math/gsl \ + libopenblas.so:math/openblas + +USES= cmake:testing fortran localbase python:test + +CMAKE_ON= BUILD_SHARED_LIBS WITH_GSL +CMAKE_OFF= BUILD_DOC WITH_GIT BUILD_TESTING +CMAKE_TESTING_ON= BUILD_TESTING # test executables aren't built, see https://gitlab.com/Uk-amor/UKRMol/UKRmol-out/-/issues/40 +CMAKE_ARGS= -DFREEBSD_DOCSDIR=${DOCSDIR} \ + -DFREEBSD_PYTHON_VER=${PYTHON_VER} + +FFLAGS+= -I${LOCALBASE}/include/gbtolib +LDFLAGS+= -lGBTO + +OPTIONS_DEFINE= DOCS + +PORTDOCS= * + +.include diff --git a/science/ukrmol+/distinfo b/science/ukrmol+/distinfo new file mode 100644 index 000000000000..60ac14f100c5 --- /dev/null +++ b/science/ukrmol+/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1653437446 +SHA256 (ukrmol-out-3.2.tar.gz) = 9d3acc132c4128957d0a34ac8700924d3efdb7b84e37107fad6f80ac840aee59 +SIZE (ukrmol-out-3.2.tar.gz) = 3722605 diff --git a/science/ukrmol+/files/patch-CMakeLists.txt b/science/ukrmol+/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..1c996a58e98d --- /dev/null +++ b/science/ukrmol+/files/patch-CMakeLists.txt @@ -0,0 +1,11 @@ +--- CMakeLists.txt.orig 2022-05-25 00:18:51 UTC ++++ CMakeLists.txt +@@ -146,7 +146,7 @@ if(BUILD_TESTING) + add_subdirectory(tests/suite) + endif() + +-install(DIRECTORY "${CMAKE_CURRENT_LIST_DIR}/doc" DESTINATION "${CMAKE_INSTALL_PREFIX}") ++install(DIRECTORY "${CMAKE_CURRENT_LIST_DIR}/doc" DESTINATION "${FREEBSD_DOCSDIR}") + + # -------------------------------------------------------------------------------------------------------# + # Define distribution release target (make dist) diff --git a/science/ukrmol+/pkg-descr b/science/ukrmol+/pkg-descr new file mode 100644 index 000000000000..6a5946ec95a2 --- /dev/null +++ b/science/ukrmol+/pkg-descr @@ -0,0 +1,6 @@ +Outer region programs for the re-engineered UK computational +implementation of the R-matrix method for the treatment of +electron and positron scattering from molecules (BTO/GTO +continuum). Also calculates photoionization cross sections. + +WWW: https://zenodo.org/record/5799134#.Yo1lCknMKV4 diff --git a/science/ukrmol+/pkg-plist b/science/ukrmol+/pkg-plist new file mode 100644 index 000000000000..1fe3bcbdfb24 --- /dev/null +++ b/science/ukrmol+/pkg-plist @@ -0,0 +1,62 @@ +bin/borncros +bin/bound +bin/dcs +bin/dipelm +bin/dipole_tools +bin/eigenp +bin/ixsecs +bin/kmatadgeneral +bin/mpi_rsolve +bin/multidip +bin/outer +bin/outer-run +bin/pfarm_interface +bin/rates +bin/reson +bin/rmt_interface +bin/rsolve +bin/swinterf +bin/timedel +bin/tmatrx +include/compak/blas95_compak.mod +include/compak/compak_defs.mod +include/compak/compak_procs.mod +include/compak/lapack95_compak.mod +include/compak/photo_outerio.mod +include/compak/read_inner_dipoles.mod +include/dipelm/anglib.mod +include/dipelm/angmom_procs.mod +include/dipelm/dipelm_defs.mod +include/dipelm/dipelm_io.mod +include/dipelm/dipelm_procs.mod +include/dipelm/dipelm_smooth.mod +include/dipelm/dipelm_special_functions.mod +include/dipelm/dipelm_types.mod +include/dipelm/dipelmdefs.mod +include/dipelm/dipelmio.mod +include/dipelm/dipelmprocs.mod +include/dipelm/properties_file_mod.mod +include/dipelm/sorting.mod +include/multidip/multidip_integ.mod +include/multidip/multidip_io.mod +include/multidip/multidip_levin.mod +include/multidip/multidip_params.mod +include/multidip/multidip_romberg.mod +include/multidip/multidip_routines.mod +include/multidip/multidip_special.mod +include/multidip/multidip_tests.mod +include/outer/bspline.mod +include/outer/couplings.mod +include/outer/gettimedel.mod +include/outer/interpolate.mod +include/outer/numeric.mod +include/outer/rmt_molecular_interface.mod +include/outer/userdefkmat.mod +include/outer/version_control.mod +lib/libcompak.so +lib/libcouplings.so +lib/libdipelm.so +lib/libmultidip.so +lib/libouter.so +lib/librmt_interface.so +lib/libutil.so