feat: drivenMD setup and testing #1971
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Danbr4d
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Type: Enhancement
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Still needs the storing of the error and convert to forces added in |
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⚠️ Performance Alert ⚠️
Possible performance regression was detected for benchmark.
Benchmark result of this commit is worse than the previous benchmark result exceeding threshold 2.
| Benchmark suite | Current: b6d4461 | Previous: 4806267 | Ratio |
|---|---|---|---|
BM_Box_MinimumImage<CubicBox> |
13.051797185081941 ns/iter |
5.59962884890997 ns/iter |
2.33 |
BM_HistogramBinning_1d/16777216 |
23.843958531753838 ns/iter |
9.994435588861185 ns/iter |
2.39 |
BM_HistogramBinning_2d/16777216 |
52.332842716055595 ns/iter |
19.895944641912394 ns/iter |
2.63 |
BM_HistogramBinning_3d/16777216 |
62.2130550436942 ns/iter |
28.426725104892064 ns/iter |
2.19 |
This comment was automatically generated by workflow using github-action-benchmark.
CC: @disorderedmaterials/dissolve-devs
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A new way of processing and driving SANS data has been detailed
https://biophys.uni-saarland.de/storage/publication/Chatzimagas_MethodsEnzymol_2023.pdf
This is a test module to see how to apply this in Dissolve.