Add and update conversions for opls and fourier potentials #825
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| with pytest.raises(GMSOError, match=""): | ||
| ryckaert_connection_type = convert_opls_to_ryckaert(opls_connection_type) | ||
| ryckaert_connection_type = convert_fourier_to_ryckaert(opls_connection_type) |
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Unused local variable
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| with pytest.raises(GMSOError, match=""): | ||
| ryckaert_connection_type = convert_opls_to_ryckaert(opls_connection_type) | ||
| ryckaert_connection_type = convert_fourier_to_ryckaert(opls_connection_type) |
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Code scanning / CodeQL
Variable defined multiple times
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #825 +/- ##
==========================================
- Coverage 94.11% 94.00% -0.12%
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Files 65 65
Lines 6870 6872 +2
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- Hits 6466 6460 -6
- Misses 404 412 +8 ☔ View full report in Codecov by Sentry. |
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The utilities for converting potentials was not entirely fleshed out. Adding some quick ways to move from OPLS to Fourier potentials, and fixing some of the function naming so it's clearly what conversion is happening and which templates we're moving from.