Orca V2 aonames #1702
Orca V2 aonames #1702
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1702 +/- ##
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- Coverage 12.68% 12.65% -0.04%
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Files 111 111
Lines 17069 17080 +11
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- Hits 2165 2161 -4
- Misses 14904 14919 +15 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Hmmmm |
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Ah ok I was checking the main tests not regression |
cclib/attribute_parsers/aonames.py
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| if len(parts) > 1: | ||
| if i > 0: | ||
| this_atombasis.append(basisonatom) # noqa: F821 | ||
| this_aonames.append(basisonatom) # noqa: F821 |
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I think you can get rid of the noqa now that this_aonames is returned
| """ | ||
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| known_codes = ["gaussian"] | ||
| known_codes = ["gaussian", "ORCA"] |
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Fine for now but I'm not sure what we should do about case here; I supposed it depends on how it's called by users or us, but haven't thought about it much
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true right now this is only touched by devs and isn't user facing. This could change. Also there isnt an easy way to inject a known code for a user created parser.
It was more of a "oh you're right"; ideally there would be some that aren't in regressions. |
aonamesfor the orca v2 parser. Also areaonamesnot tested?