Fix Resize move and add a simple NPT test #204
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And thank you very much for finding the issue here @g-bauer, this one was really bothering me, but I could not find the origin of the problem. |
g-bauer
reviewed
Oct 16, 2017
src/core/src/sim/mc/moves/resize.rs
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| // compute the translation vector of the center-of-mass (com) of a | ||
| // molecule and apply it to all its particles. Note that to do | ||
| // this, the com of a molecule *always* has to reside inside the | ||
| // simulation cell. | ||
| let old_com = system.molecule_com(mi); |
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It doesn't make a difference, but I think it would be more clear to use
let old_com = self.previous.molecule_com(mi);here. Just a nitpick, we can also leave it as is.
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Yes, this seems more clear =)
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Thanks for the fast fix. Maybe you can comment on my suggestion and I'll merge. |
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Another "unknown error". Do you want to rerun the test? Else I'd merge. |
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I restarted the build. Just wondering, do you have the rights to restart jobs too? |
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Yes, I just wasn't logged in. Next time I can restart the build myself. |
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Fix #203
I only added test for an Argon system, molecular system will need #79 to be resolved first.