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JuliaMolSim / Molly.jl

Molecular simulation in Julia
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Fix creation of Molly.System from AtomsBase structures #168

Closed tjjarvinen closed 4 months ago

tjjarvinen commented 4 months ago

AtomsBase does not define what types to use for position and velocity. This can cause some problems, e.g., ExtXYZ data format causes these. To fix this, you need to convert to defined data structure (SVector here).

Also, some checks to coordinates and velocities caused some errors. So, I updated those as well.

There are still some potential issues, like what to do, if velocities are missing. I can add a fix for this too, or do you want to do that in some other PR?

codecov[bot] commented 4 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (e4d1518) 72.11% compared to head (e7ac704) 72.12%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #168 +/- ## ========================================== + Coverage 72.11% 72.12% +0.01% ========================================== Files 35 35 Lines 5276 5278 +2 ========================================== + Hits 3805 3807 +2 Misses 1471 1471 ```

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jgreener64 commented 4 months ago

Great, thanks. Feel free to add other fixes in another PR.