molssi-seamm/molsystem

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

Closed this issue · 1 comments

paulsaxe commented
  • molsystem version: 2020.9.30
  • Python version: 3.7
  • Operating System: MacOS

Description

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

What I Did

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

Fixed in pr#17