Added solvation option to Orca job adapter #666
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@@ Coverage Diff @@
## main #666 +/- ##
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- Coverage 73.52% 73.23% -0.30%
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Files 99 99
Lines 26602 26378 -224
Branches 5542 5516 -26
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- Hits 19559 19317 -242
- Misses 5673 5692 +19
+ Partials 1370 1369 -1
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@Lilachn91, what's the status of this PR? The errors in the tests seem trivial to fix |
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@alongd I fixed the tests, should be fine. Note it's a temporary fix until I figure out parallelization in Atlas. Thanks :) |
arc/job/adapters/orca.py
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| @@ -316,7 +316,7 @@ def write_input_file(self) -> None: | |||
| if self.level.solvation_method.lower() == 'smd': | |||
| self.add_to_args(val=f""" | |||
| %cpcm SMD true | |||
| SMDsolvent "{self.level.solvent}" | |||
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I'd like this commit to be split with the orca.py changes eventually squashed into the original orca.py commit in this PR, and the orca_test.py changes becoming a new commit with a clearer commit message
… without parallelization
Added SMD and PCM solvation types
Note that the keywords here are for Orca 4 and not Orca 5, this should still be fixed
Tests added