calibrate.py creates folder names with spaces

henniggroup / MPInterfaces

Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

http://henniggroup.github.io/MPInterfaces/

MIT License

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calibrate.py creates folder names with spaces #3

Closed marcoesters closed 8 years ago

marcoesters commented 8 years ago

When run_cal is called with is_matrix=false, the folder names extracted from the first line of the POSCAR file contain spaces which not every cluster can handle.

Proposed change: change line 282 from return val.comment to return val.comment.replace(' ','').replace('\t','') to replaces spaces with underscores.

matk86 commented 8 years ago

thanks. merged your pull request