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mosdef-hub / mbuild

A hierarchical, component based molecule builder
https://mbuild.mosdef.org
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ERROR when running CPM in triclinic box: #1100

Open andresordorica opened 1 year ago

andresordorica commented 1 year ago

https://github.com/mosdef-hub/mbuild/blob/7da0c05b848e521d81aa8ad17194cc681a997389/mbuild/formats/lammpsdata.py#L1136 Even though the box has no tilt, this lines makes the modify kspace throw an error, in case the tilt is 0.0 0.0 0.0 this line should be omitted.

daico007 commented 1 year ago

Good catch, I will have a PR to fix this by next Monday unless you beat me to it.

daico007 commented 1 year ago

I was checking the lammpsdata.py (so the lammps writer), so there's actually already a check in place to handle the orthogonal box (https://github.com/mosdef-hub/mbuild/blob/main/mbuild/formats/lammpsdata.py#L1096-L1109), can you provide a minimal working example of the system when you encounter the error? There might be something else wrong with the box I think.