def _reload(self):
pr = Project(path=self._job_project_path)
self._job = pr.load(self._job_name)
self._job.interactive_open()
self._job.interactive_initialize_interface()
self._job.calc_static()
self._job.run(run_again=True)
def _initialize(self, ref_job_full_path, structure):
loc = self.get_graph_location()
name = loc + '_job'
project_path, ref_job_path = split(ref_job_full_path)
pr = Project(path=project_path)
ref_job = pr.load(ref_job_path)
job = ref_job.copy_to(project=pr,
new_job_name=name,
input_only=True,
new_database_entry=True)
if structure is not None:
job.structure = structure
if isinstance(job, GenericInteractive):
job.interactive_open()
if isinstance(job, LammpsInteractive) and self._fast_lammps_mode:
# Note: This might be done by default at some point in LammpsInteractive, and could then be removed here
job.interactive_flush_frequency = 10**10
job.interactive_write_frequency = 10**10
self._disable_lmp_output = True
job.calc_static()
job.run(run_again=True)
# TODO: Running is fine for Lammps, but wasteful for DFT codes! Get the much cheaper interface
# initialization working -- right now it throws a (passive) TypeError due to database issues
else:
raise TypeError('Job of class {} is not compatible.'.format(
ref_job.__class__))
self._job = job
self._job_name = name
self._job_project_path = project_path