Consistency in restart and source files

ReactionMechanismGenerator · Oct 18, 2024 · 955311e · 955311e
1 parent c7f5d9b
commit 955311e
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Showing 6 changed files with 55 additions and 28 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
@@ -43,7 +43,8 @@ irc_level:
 job_memory: 14
 job_types:
   bde: true
-  conformers: true
+  conf_opt: true
+  conf_sp: false
   fine: true
   freq: true
   irc: true
@@ -78,7 +79,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: false
+      conf_opt: false
+      conf_sp: false
       fine: false
       freq: false
       irc: true
@@ -105,7 +107,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -131,7 +134,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -156,7 +160,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -181,7 +186,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -206,7 +212,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -231,7 +238,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -256,7 +264,8 @@ 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

diff --git a/docs/source/advanced.rst b/docs/source/advanced.rst
@@ -566,12 +566,13 @@ which could be read as an input in ARC::
 
     input_dict['project'] = 'Demo_project_input_file_from_API'
 
-    input_dict['job_types'] = {'conformers': True,
+    input_dict['job_types'] = {'conf_opt': True,
                                'opt': True,
                                'fine': True,
                                'freq': True,
                                'sp': True,
                                'rotors': True,
+                               'conf_sp': False,
                                'orbitals': False,
                                'lennard_jones': False,
                               }

diff --git a/docs/source/examples.rst b/docs/source/examples.rst
@@ -126,7 +126,7 @@ The same example as above ran via the API (e.g., in `Jupyter notebooks`__) would
 
     arc = ARC(project='arc_demo_1',
               ess_settings={'gaussian': ['local', 'server1'], 'molpro': 'server1', 'qchem': 'server2'},
-              job_types={'rotors': True, 'conformers': True, 'fine': True, 'freq': True, 'opt': True, sp: True},
+              job_types={'rotors': True, 'conf_opt': True, 'conf_sp': True, 'fine': True, 'freq': True, 'opt': True, sp: True},
               max_job_time=24,
               level_of_theory='CCSD(T)-F12/cc-pVTZ-F12//wb97xd/def2tzvp',
               scan_level='wb97xd/def2tzvp',