Jia-Xin Zhu requested to merge ChiahsinChu/ase:lmp_dump_charges into master Nov 13, 2023

Checklist

I have read the contribution guidelines.
Unit tests have been added for any new or changed code, and the test suite passes. Note: Your request will likely not be merged without the appropriate tests.
"closes #XXXX" is in the body of the MR description to link the related issue, if applicable.

Get error of Array "initial_charges" has wrong shape (nat, 1) != (nat,). when reading lammps-dump-text file with charges. This issue can be solved by reshape the charges var.

BUG: Fix bug in setting charges for lammps-dump-text

Checklist

Merge request reports