search

pyiron / FAQs

General question board for pyiron users
3 stars 0 forks source link

a temporary fix for parsing failed lammps md job #15

Open jyang2009 opened 8 months ago

jyang2009 commented 8 months ago

Currently pyiron cannot parse a failed lammps job because the parser tries to parse the error message. A temporary fix for this is:

  1. delete the error message from log.lammps file
  2. get the dataframe that contains the temperature and energy data; 
    from pyiron_atomistics.lammps.output import _collect_output_log
data = _collect_output_log(job.working_directory+'/log.lammps', job._prism)
data[-1]