Schwenke numerical#174
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danielhollas merged 22 commits intoPHOTOX:masterfrom Mar 11, 2024
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… further calculations corrections.
danielhollas
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Feb 27, 2024
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Just a quick review. It seems there are some indexing errors for the PIMD implementation of forces.
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #174 +/- ##
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+ Coverage 92.77% 92.84% +0.06%
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Files 46 46
Lines 6700 6720 +20
Branches 754 754
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+ Hits 6216 6239 +23
+ Misses 472 469 -3
Partials 12 12
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danielhollas
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Mar 5, 2024
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@mbarnfield63 could you please push to GitHub the code that you're actually using to run the production MD? |
danielhollas
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Mar 11, 2024
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Implemented numerical_forces subroutine using forward differences for numerical force calculation.