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In: https://github.com/SCM-NV/PLAMS/blob/trunk/src/scm/plams/recipes/md/amsmdjob.py
@staticmethod
def _get_restart_job_velocities_molecule(other_job, frame=None, settings=None, get_velocities_molecule=True):
"""
other_job: str or some AMSMdJob
get_velocities_molecule : bool
Whether to get the velocities and molecule right now. Set to False to not access other_job.results (for use with MultiJob prerun() methods)
Returns: (other_job [AMSJob], velocities, molecule, extra_settings [Settings])
"""
if isinstance(other_job, str):
other_job = AMSJob.load_external(other_job)
if get_velocities_molecule:
if frame:
velocities = (other_job.results.rkfpath(), frame)
molecule = other_job.results.get_history_molecule(frame)
else:
velocities = other_job
molecule = other_job.results.get_main_molecule()velocities = other_job means that velocities can be a plams.AMSJob object so if you do a copy.deepcopy of the settings it results:
TypeError: cannot pickle '_thread.lock' object
can we change it to velocities = other_job.results.rkfpath()?