[Swift-commit] r8316 - SwiftApps/ematter

[ketan at ci.uchicago.edu]

Author: ketan
Date: 2014-12-02 15:37:32 -0600 (Tue, 02 Dec 2014)
New Revision: 8316

Modified:
   SwiftApps/ematter/genfdf
   SwiftApps/ematter/sites.local.xml
   SwiftApps/ematter/workflow.blues.swift
Log:
get an additional file as output

Modified: SwiftApps/ematter/genfdf
===================================================================
--- SwiftApps/ematter/genfdf	2014-12-02 15:23:14 UTC (rev 8315)
+++ SwiftApps/ematter/genfdf	2014-12-02 21:37:32 UTC (rev 8316)
@@ -3,5 +3,5 @@
 i=$1
 infdf=$2
 
-sed -e "s/VInitial[[:space:]]* 0.D0 eV/VInitial                  $i eV/" -e "s/VFinal[[:space:]]* 0.D0 eV/VFinal                    $i eV/" $infdf
+sed -e "s/VInitial[[:space:]]* 0.D0 eV/VInitial                  $i eV/" -e "s/VFinal[[:space:]]* 0.D0 eV/VFinal                    $i eV/" -e "s/^SystemLabel.*/SystemLabel TiO2Au_$i /" $infdf
 

Modified: SwiftApps/ematter/sites.local.xml
===================================================================
--- SwiftApps/ematter/sites.local.xml	2014-12-02 15:23:14 UTC (rev 8315)
+++ SwiftApps/ematter/sites.local.xml	2014-12-02 21:37:32 UTC (rev 8316)
@@ -9,7 +9,7 @@
 <profile namespace="globus" key="maxwalltime">09:55:00</profile>
 <profile namespace="globus" key="walltime">35000</profile>
 <profile namespace="globus" key="maxTime">36000</profile>
-<workdirectory>/tmp/swiftwork</workdirectory>
+<workdirectory>/home/ketan/swiftwork</workdirectory>
 <profile namespace="karajan" key="jobThrottle">0.09</profile>
 <filesystem provider="local"/>
 </pool>

Modified: SwiftApps/ematter/workflow.blues.swift
===================================================================
--- SwiftApps/ematter/workflow.blues.swift	2014-12-02 15:23:14 UTC (rev 8315)
+++ SwiftApps/ematter/workflow.blues.swift	2014-12-02 21:37:32 UTC (rev 8316)
@@ -73,7 +73,7 @@
 }
 
 /* == Smeagol transport Vn app definition == */
-app (file _out) smeagol_vn_app ( file _au3dm,
+app (file _trc_out, file _out) smeagol_vn_app ( file _au3dm,
                    file _au3hst, file _aupsf,
                    file _ausicpsf, file _bulklft,
                    file _bulkrgt, file _inputfdf,
@@ -124,6 +124,7 @@
 file[] fdf_proc_vn;
 == */
 
+
 /* == unused for now
 float Vstart=0.1; //== Change this value to change the starting voltage ==
 float Vend=1.0; //== Change this value to change the ending voltage ==
@@ -179,11 +180,16 @@
 string outname = strcat("smeagol_out/bias_", v, ".out");
 file smeagol_transport_outn <single_file_mapper; file=outname>;
 
-smeagol_transport_outn = smeagol_vn_app(au3dm, au3hst,
-                                          aupsf, ausicpsf,
-                                          bulklft, bulkrgt,
-                                          fdf_proc_vn, opsf,
-                                          osicpsf, tipsf,
-                                          tisicpsf);
+file smeagol_trc_out <single_file_mapper; file=strcat("0.TiO2Au_", v, ".TRC")>;
+
+(smeagol_trc_out, smeagol_transport_outn) = smeagol_vn_app(au3dm, au3hst,
+                                            aupsf, ausicpsf,
+                                            bulklft, bulkrgt,
+                                            fdf_proc_vn, opsf,
+                                            osicpsf, tipsf,
+                                            tisicpsf);
+
+
 }
 
+