Crash setting cell in Packmol step (Eliseo's bug)

molssi-seamm / molsystem

Molsystem provides a general class for handling molecular and periodic systems

GNU Lesser General Public License v3.0

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Closed paulsaxe closed 3 years ago

paulsaxe commented 3 years ago

Running Packmol in a loop, it fails with problems setting the cell due to appending to a tuple.

Ran a flowchart with a loop over Ar and Kr with Packmol and LAMMPS

seamm commented 3 years ago

Fixed in pr#17