Fix PIMD energy for internal water potentials#105
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danielhollas merged 3 commits intomasterfrom Apr 3, 2022
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danielhollas
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Apr 1, 2022
| // nwalk loop | ||
| } | ||
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| *eclas /= *nwalk; |
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This is the fix
danielhollas
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Apr 1, 2022
| end if | ||
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| if (pot == 'mmwater' .or. pot_ref == 'mmwater') then | ||
| if (pot == '_mmwater_' .or. pot_ref == '_mmwater_') then |
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To be consistent with other internal potentials.
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I still need to update a couple of tests but otherwise ready for review. |
suchanj
approved these changes
Apr 3, 2022
Codecov Report
@@ Coverage Diff @@
## master #105 +/- ##
==========================================
- Coverage 87.13% 87.08% -0.06%
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Files 41 41
Lines 5805 5805
==========================================
- Hits 5058 5055 -3
- Misses 747 750 +3
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Fixes #66