[Swift-commit] r8357 - SwiftApps/ematter/galaxy

[ketan at ci.uchicago.edu]

Author: ketan
Date: 2015-01-13 11:09:14 -0600 (Tue, 13 Jan 2015)
New Revision: 8357

Added:
   SwiftApps/ematter/galaxy/lmpwrap
Modified:
   SwiftApps/ematter/galaxy/lammps.swift
Log:
wrapper

Modified: SwiftApps/ematter/galaxy/lammps.swift
===================================================================
--- SwiftApps/ematter/galaxy/lammps.swift	2015-01-13 15:46:12 UTC (rev 8356)
+++ SwiftApps/ematter/galaxy/lammps.swift	2015-01-13 17:09:14 UTC (rev 8357)
@@ -6,7 +6,8 @@
 /* == Lammps app definition == */
 app (file _dump) lammps_app (file _in, file _geo, file _eam)
 {
-   lammps "-in" @_in; 
+   //lammps "-in" @_in; 
+   lmpwrap @_in @_geo @_eam @_dump;
 }
 
 file infile <single_file_mapper; file=arg("infile")>;

Added: SwiftApps/ematter/galaxy/lmpwrap
===================================================================
--- SwiftApps/ematter/galaxy/lmpwrap	                        (rev 0)
+++ SwiftApps/ematter/galaxy/lmpwrap	2015-01-13 17:09:14 UTC (rev 8357)
@@ -0,0 +1,15 @@
+#!/bin/bash
+
+infile=$1
+geo=$2
+eam=$3
+dump=$4
+
+ln -s $infile in.lammps
+ln -s $geo AuTiO.geo 
+ln -s $eam Au_u3.eam
+
+lmp_blues -in in.lammps
+
+mv lammps.dump $dump
+