git: f4b77872080c - main - science/ukrmol+: New port: Code to compute electron and positron scattering from molecules

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From: Yuri Victorovich <yuri_at_FreeBSD.org>
Date: Wed, 25 May 2022 02:06:09 UTC
The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=f4b77872080c762ffc3105a441145a6e0c94dcb7

commit f4b77872080c762ffc3105a441145a6e0c94dcb7
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-05-25 02:04:51 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
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 <bsd.port.mk>
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