jkitchin / jasp

python enhancements of ase.calculators.vasp
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checkerr_vasp() function repair #38

Closed jboes closed 9 years ago

jboes commented 9 years ago

Vasp does not properly execute the checkerr_vasp() function for completed calculations.

jasp_extensions.py does not recognize the vasp_changed_bands() function in the jasp.py file for some reason, and checkerr_vasp() calls 'calc' which is undefined in the function.

My solution was to move vasp_changed_bands() to the jasp_extensions.py file, since this is the only location it is called.