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improves overall runtime of analysis pass
- makes the step through the trajectory for analysis by default gather 500 frames of data - for standard settings openmm rfe runs, this is a step of 10 - improve performance by loading PDB topology once, not 11 (=nlambda) times - add progress bar to cli call for sanity
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@@ -7,6 +7,7 @@ dependencies: | |
- netCDF4 | ||
- openff-units | ||
- pip | ||
- tqdm | ||
# for testing | ||
- coverage | ||
- pooch | ||
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