svn commit: r536821 - in head/science: . xtb
Johannes M Dieterich
jmd at FreeBSD.org
Thu May 28 22:05:43 UTC 2020
Author: jmd
Date: Thu May 28 22:05:42 2020
New Revision: 536821
URL: https://svnweb.freebsd.org/changeset/ports/536821
Log:
new port: science/xtb
xtb is a semiempirical extended tight-binding program package with
application in computational chemistry and matrials science.
Port is configured to use OpenBLAS to facilitate performance.
WWW: https://github.com/grimme-lab/xtb
Added:
head/science/xtb/
head/science/xtb/Makefile (contents, props changed)
head/science/xtb/distinfo (contents, props changed)
head/science/xtb/pkg-descr (contents, props changed)
head/science/xtb/pkg-plist (contents, props changed)
Modified:
head/science/Makefile
Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile Thu May 28 21:17:18 2020 (r536820)
+++ head/science/Makefile Thu May 28 22:05:42 2020 (r536821)
@@ -342,6 +342,7 @@
SUBDIR += xcrysden
SUBDIR += xdrawchem
SUBDIR += xfce4-equake-plugin
+ SUBDIR += xtb
SUBDIR += yoda
.include <bsd.port.subdir.mk>
Added: head/science/xtb/Makefile
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/xtb/Makefile Thu May 28 22:05:42 2020 (r536821)
@@ -0,0 +1,22 @@
+# Created by: Johannes M Dieterich <jmd at FreeBSD.org>
+# $FreeBSD$
+
+PORTNAME= xtb
+PORTVERSION= 6.3.0
+DISTVERSIONPREFIX= v
+CATEGORIES= science
+
+MAINTAINER= jmd at FreeBSD.org
+COMMENT= Semiempirical Extended Tight-Binding Program Package
+
+LICENSE= GPLv3
+LICENSE_FILE= ${WRKSRC}/COPYING
+
+USES= fortran cmake blaslapack:openblas
+
+USE_GITHUB= yes
+GH_ACCOUNT= grimme-lab
+
+USE_LDCONFIG= yes
+
+.include <bsd.port.mk>
Added: head/science/xtb/distinfo
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/xtb/distinfo Thu May 28 22:05:42 2020 (r536821)
@@ -0,0 +1,3 @@
+TIMESTAMP = 1590696430
+SHA256 (grimme-lab-xtb-v6.3.0_GH0.tar.gz) = 5ef138ad777c5c7dc011b342427b8696a3e7ed13a4708d10ec82f4ad5e1ba621
+SIZE (grimme-lab-xtb-v6.3.0_GH0.tar.gz) = 1242698
Added: head/science/xtb/pkg-descr
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/xtb/pkg-descr Thu May 28 22:05:42 2020 (r536821)
@@ -0,0 +1,6 @@
+Semiempirical Extended Tight-Binding Program Package
+
+xtb implements a variety of semiempirical, tight-binding, and force field
+methods for computational chemistry and materials science.
+
+WWW: https://github.com/grimme-lab/xtb
Added: head/science/xtb/pkg-plist
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/xtb/pkg-plist Thu May 28 22:05:42 2020 (r536821)
@@ -0,0 +1,13 @@
+bin/xtb
+include/xtb/xtb.h
+lib/libxtb.a
+lib/libxtb.so
+share/cmake/xtb/xtbConfig.cmake
+share/cmake/xtb/xtbConfigVersion.cmake
+share/cmake/xtb/xtbTargets-%%CMAKE_BUILD_TYPE%%.cmake
+share/cmake/xtb/xtbTargets.cmake
+%%DATADIR%%/.param_gfnff.xtb
+%%DATADIR%%/param_gfn0-xtb.txt
+%%DATADIR%%/param_gfn1-xtb.txt
+%%DATADIR%%/param_gfn2-xtb.txt
+%%DATADIR%%/param_ipea-xtb.txt
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