Entos: PR comments

AlexHeide · Sep 24, 2019 · a818bf1 · a818bf1
1 parent fc30e4f
commit a818bf1
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Showing 2 changed files with 4 additions and 2 deletions.
diff --git a/qcengine/programs/entos.py b/qcengine/programs/entos.py
@@ -71,7 +71,7 @@ def compute(self, input_data: 'ResultInput', config: 'JobConfig') -> 'Result':
         self.found(raise_error=True)
 
         # Check entos version
-        if parse_version(self.get_version()) < parse_version("0.5"):
+        if parse_version(self.get_version()) < parse_version("0.6"):
             raise TypeError("entos version '{}' not supported".format(self.get_version()))
 
         # Setup the job
@@ -175,6 +175,7 @@ def build_input(self, input_model: 'ResultInput', config: 'JobConfig',
                         **energy_extra_options,
                         **name_results
                     },
+                    **print_results,
                 }
             # Create the input dictionary for a gradient call
             elif input_model.driver == 'gradient':
@@ -187,6 +188,7 @@ def build_input(self, input_model: 'ResultInput', config: 'JobConfig',
                         },
                         **name_results
                     },
+                    **print_results,
                 }
             # TODO Add support for hessians
             # elif input_model.driver == 'hessian':

diff --git a/qcengine/testing.py b/qcengine/testing.py
@@ -123,7 +123,7 @@ def get_job(self):
     "terachem": which("terachem", return_bool=True),
     "molpro": is_program_new_enough("molpro", "2018.1"),
     "mopac": is_program_new_enough("mopac", "2016"),
-    "entos": is_program_new_enough("entos", "0.5"),
+    "entos": is_program_new_enough("entos", "0.6"),
     "cfour": which('xcfour', return_bool=True),
     "gamess": which('rungms', return_bool=True),
     "nwchem": which('nwchem', return_bool=True),