shirtsgroup / physical_validation

Physical validation of molecular simulations
https://physical-validation.readthedocs.io
MIT License
55 stars 19 forks source link

Allow multidimensional trajectories to skip preparation #178

Closed ptmerz closed 3 years ago

ptmerz commented 3 years ago

This switches the order of the checks during trajectory preparation: Until now, it was first checked whether there were more than 2 dimensions (for which preparation is not implemented), and after whether preparation should be skipped. This is now inverted, as it isn't necessary to abort trajectory preparation if it shouldn't be performed in the first place.

Status

codecov[bot] commented 3 years ago

Codecov Report

Merging #178 (a6459db) into master (2af444e) will not change coverage. The diff coverage is 50.00%.