restart.yml

ReactionMechanismGenerator · Oct 13, 2024 · 7812f66 · 7812f66
1 parent a719801
commit 7812f66
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Showing 4 changed files with 38 additions and 19 deletions.
diff --git a/arc/testing/restart/1_restart_thermo/restart.yml b/arc/testing/restart/1_restart_thermo/restart.yml
@@ -43,7 +43,8 @@ irc_level:
 job_memory: 14
 job_types:
   bde: false
-  conformers: true
+  conf_opt: true
+  conf_sp: false
   fine: true
   freq: true
   irc: true
@@ -74,7 +75,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -99,7 +101,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: false
+      conf_opt: false
+      conf_sp: false
       fine: false
       freq: false
       irc: true
@@ -125,7 +128,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -151,7 +155,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true

diff --git a/arc/testing/restart/2_restart_rate/restart.yml b/arc/testing/restart/2_restart_rate/restart.yml
@@ -23,7 +23,8 @@ irc_level:
 job_memory: 14
 job_types:
   bde: false
-  conformers: false
+  conf_opt: false
+  conf_sp: false
   fine: false
   freq: true
   irc: false
@@ -55,7 +56,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: false
       freq: true
       irc: true
@@ -80,7 +82,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: false
       freq: true
       irc: true
@@ -105,7 +108,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: false
       freq: true
       irc: true
@@ -130,7 +134,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: false
       freq: true
       irc: true
@@ -155,7 +160,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: false
+      conf_opt: false
+      conf_sp: false
       fine: false
       freq: true
       irc: true

diff --git a/arc/testing/restart/3_restart_bde/restart.yml b/arc/testing/restart/3_restart_bde/restart.yml
@@ -231,7 +231,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -256,7 +257,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true

diff --git a/arc/testing/restart/5_TS1/restart.yml b/arc/testing/restart/5_TS1/restart.yml
@@ -24,7 +24,8 @@ irc_level:
   software: gaussian
 job_types:
   bde: false
-  conformers: true
+  conf_opt: true
+  conf_sp: false
   fine: true
   freq: true
   irc: true
@@ -48,7 +49,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: false
+      conf_opt: false
+      conf_sp: false
       fine: false
       freq: false
       irc: false
@@ -73,7 +75,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: false
+      conf_opt: false
+      conf_sp: false
       fine: false
       freq: false
       irc: false
@@ -98,7 +101,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: false
+      conf_opt: false
+      conf_sp: false      
       fine: false
       freq: false
       irc: false
@@ -123,7 +127,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: false
+      conf_opt: false
+      conf_sp: false      
       fine: false
       freq: false
       irc: false
@@ -148,7 +153,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: false
+      conf_opt: false
+      conf_sp: false      
       fine: true
       freq: true
       irc: true