Additional Changes

ReactionMechanismGenerator · Nov 21, 2023 · f3e75dd · f3e75dd
1 parent fb00267
commit f3e75dd
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Showing 3 changed files with 4,519 additions and 23 deletions.
diff --git a/arc/job/adapters/scripts/pyscf_script.py b/arc/job/adapters/scripts/pyscf_script.py
@@ -31,7 +31,7 @@ def __init__(self, input_file):
         self.run()
     def read_input_file(self):
         with open(self.input_file, 'r') as f:
-            input_dict = yaml.load(f, Loader=yaml.FullLoader)
+            input_dict = yaml.safe_load(f, Loader=yaml.FullLoader)
         return input_dict
     def get_job_type(self):
         job_type = self.input_dict['job_type']
@@ -66,7 +66,7 @@ def run(self):
         mol.spin = self.spin # TODO: Is this correct [multiplicity -> spin]?
         mol.build()
 
-        if self.estricted:
+        if self.restricted:
             mf = dft.RKS(mol)
         else:
             mf = dft.UKS(mol)

diff --git a/arc/testing/test_PYSCFAdapter/calcs/Species/EtOH/opt_a205/input.yml b/arc/testing/test_PYSCFAdapter/calcs/Species/EtOH/opt_a205/input.yml
@@ -0,0 +1,17 @@
+basis: def2-tzvp
+charge: 0
+is_ts: 'False'
+job_type: opt
+restricted: 'False'
+spin: 0
+xc_func: b3lyp
+xyz: |-
+  C      -0.93790674    0.28066443    0.10572942
+  C       0.35659906   -0.44954997    0.05020174
+  O       0.36626530   -1.59397979   -0.38012632
+  H      -1.68923915   -0.33332195    0.61329151
+  H      -0.85532021    1.23909997    0.62578027
+  H      -1.30704889    0.46001151   -0.90948878
+  H       0.76281007   -0.50036590    1.06483009
+  H       1.04287051    0.12137561   -0.58236096
+  H       1.27820018   -1.93031032   -0.35203473