Gauss Trsh Fixes #713
Gauss Trsh Fixes #713
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Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## main #713 +/- ##
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+ Coverage 73.66% 73.68% +0.01%
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Files 99 99
Lines 26866 26903 +37
Branches 5593 5604 +11
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+ Hits 19792 19824 +32
- Misses 5680 5685 +5
Partials 1394 1394
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calvinp0
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Opt is now treated like SCF, whereby param terms are split and recombined into one `opt=(...)` section Added NoSymm
NoSymm is not meant to be part of the opt or scf paramter combinations
| @@ -522,4 +522,15 @@ def combine_parameters(input_dict: dict, terms: list) -> Tuple[dict, List]: | |||
| value = re.sub(term, '', value) | |||
| input_dict_copy[key] = value | |||
|
|
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| # Parameters may appear as one word, so need to split them via comma | |||
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Nice addition. Can you add some tests?
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In the previous PR that was merged, we implemented tests for the function
ARC/arc/job/adapters/gaussian_test.py Line 525 in e407531 @alongd |
@Lilachn91 pointed out that
nosymmshould not be part of the opt or scf combination of parameters but be its own parameter. This has been implemented. Furthermore, at times we end up creating an input file that may haveopt=([param1])andopt=([param2])when rather they should be combined into oneopt=([param1,param2])