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m3g / packmol

Packmol - Initial configurations for molecular dynamics simulations
http://m3g.github.io/packmol
MIT License
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`use_short_tol` works on Linux and MacOS, but not on Windows #69

Closed chrisjonesBSU closed 2 months ago

chrisjonesBSU commented 2 months ago

Hello,

Is the parameter use_short_tol expected to not work on Windows? This issue is popping up in a unit test on a PR of another repo where we are passing in this argument to PACKMOL. It runs fine on Linux and MacOS, but the test fails on the Windows with the following message:

ERROR: Keyword not recognized: use_short_tol\n'

Note, this test tries several PACKMOL commands, and all of them, except for use_short_tol works in the Windows test, so its something about this command specifically.

This is the output of conda list packmol: packmol 1!18.013 0 omnia

I don't have a Windows computer on hand to dig deeper into this, so any help is appreciated.

Thanks!

chrisjonesBSU commented 2 months ago

I forgot that the windows version for PACKMOL on conda-forge is quite a bit older than Mac and Linux, which explains the different behavior. I think we'll have to adjust our unit testing then to account for this.

lmiq commented 2 months ago

That option was not available in version 18.013, and works on every platform.

Yes, exactly. Unfortunately the conda distribution is quite abandoned, I think, and I'm not the maintainer of it.