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jkitchin / jasp

python enhancements of ase.calculators.vasp
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Minor bug corrections and an update to get_required_memory() #58

Closed jboes closed 8 years ago

jboes commented 8 years ago

Three minor updates are included:

  1. NEB identifier function to correct minor bug in jasp.py
  2. Update to get_required_memory() changing efficiency factor from 100 to 10 percent.
  3. Minor indentation fix and additional directory feedback for the exception handler. -- This includes checks for hidden files now (A lot of my stdout files are not assigned a name and are thus recorded as the extension only, which linux interprets as a hidden file since it begins with '.') -- stdout file is no longer removed by default (glob checks for stdout which matches the current jobid number, making reading an old stdout highly unlikely)