svn commit: r512600 - in head/science: . packmol

[Jason W. Bacon]

Author: jwb
Date: Sun Sep 22 19:06:43 2019
New Revision: 512600
URL: https://svnweb.freebsd.org/changeset/ports/512600

Log:
  science/packmol: Pack molecules in defined regions of space
  
  PACKMOL creates an initial point for molecular dynamics simulations by packing
  molecules in defined regions of space. The packing guarantees that short range
  repulsive interactions do not disrupt the simulations.

Added:
  head/science/packmol/
  head/science/packmol/Makefile   (contents, props changed)
  head/science/packmol/distinfo   (contents, props changed)
  head/science/packmol/pkg-descr   (contents, props changed)
  head/science/packmol/pkg-message   (contents, props changed)
Modified:
  head/science/Makefile

Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile	Sun Sep 22 18:51:06 2019	(r512599)
+++ head/science/Makefile	Sun Sep 22 19:06:43 2019	(r512600)
@@ -210,6 +210,7 @@
     SUBDIR += p5-Mcstas-Tools
     SUBDIR += p5-PerlMol
     SUBDIR += p5-Physics-Unit
+    SUBDIR += packmol
     SUBDIR += pagmo2
     SUBDIR += paje
     SUBDIR += paraview

Added: head/science/packmol/Makefile
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/packmol/Makefile	Sun Sep 22 19:06:43 2019	(r512600)
@@ -0,0 +1,19 @@
+# $FreeBSD$
+
+PORTNAME=	packmol
+DISTVERSION=	18.169
+CATEGORIES=	science
+
+MAINTAINER=	jwb at FreeBSD.org
+COMMENT=	Pack molecules in defined regions of space
+
+LICENSE=	MIT
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+USES=		cmake:noninja fortran
+USE_GITHUB=	yes
+GH_ACCOUNT=	mcubeg
+
+PLIST_FILES=	bin/packmol
+
+.include <bsd.port.mk>

Added: head/science/packmol/distinfo
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/packmol/distinfo	Sun Sep 22 19:06:43 2019	(r512600)
@@ -0,0 +1,3 @@
+TIMESTAMP = 1563043114
+SHA256 (mcubeg-packmol-18.169_GH0.tar.gz) = 8acf2cbc742a609e763eb00cae55aecd09af2edb4cc4e931706e2f06ac380de9
+SIZE (mcubeg-packmol-18.169_GH0.tar.gz) = 169840

Added: head/science/packmol/pkg-descr
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/packmol/pkg-descr	Sun Sep 22 19:06:43 2019	(r512600)
@@ -0,0 +1,5 @@
+PACKMOL creates an initial point for molecular dynamics simulations by packing
+molecules in defined regions of space. The packing guarantees that short range
+repulsive interactions do not disrupt the simulations.
+
+WWW: http://m3g.iqm.unicamp.br/packmol/home.shtml

Added: head/science/packmol/pkg-message
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/packmol/pkg-message	Sun Sep 22 19:06:43 2019	(r512600)
@@ -0,0 +1,10 @@
+[
+{ type: install
+  message: <<EOM
+
+To ensure continued development of PACKMOL, please register at
+
+http://m3g.iqm.unicamp.br/packmol/download.shtml
+EOM
+}
+]