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QuasiHarmonicJob is broken #1039

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jan-janssen opened this issue May 11, 2023 · 0 comments · Fixed by #1040
Closed

QuasiHarmonicJob is broken #1039

jan-janssen opened this issue May 11, 2023 · 0 comments · Fixed by #1040
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File ~/PycharmProjects/pyiron_base/pyiron_base/jobs/job/generic.py:1226, in GenericJob._run_if_created(self)
   1217 def _run_if_created(self):
   1218     """
   1219     Internal helper function the run if created function is called when the job status is 'created'. It executes
   1220     the simulation, either in modal mode, meaning waiting for the simulation to finish, manually, or submits the
   (...)
   1224         int: Queue ID - if the job was send to the queue
   1225     """
-> 1226     return run_job_with_status_created(job=self)

File ~/PycharmProjects/pyiron_base/pyiron_base/jobs/job/runfunction.py:99, in run_job_with_status_created(job)
     97     job.run_if_manually(_manually_print=False)
     98 elif job.server.run_mode.modal:
---> 99     job.run_static()
    100 elif job.server.run_mode.srun:
    101     job.run_if_srun()

File ~/PycharmProjects/pyiron_base/pyiron_base/jobs/master/parallel.py:529, in ParallelMaster.run_static(self)
    527 self._logger.info("{} run parallel master (modal)".format(self.job_info_str))
    528 self.status.running = True
--> 529 self.submission_status.total_jobs = len(self._job_generator)
    530 self.submission_status.submitted_jobs = 0
    531 if self.job_id and not self.is_finished():

File ~/PycharmProjects/pyiron_base/pyiron_base/jobs/master/parallel.py:842, in JobGenerator.__len__(self)
    841 def __len__(self):
--> 842     return len(self.parameter_list_cached)

File ~/PycharmProjects/pyiron_base/pyiron_base/jobs/master/parallel.py:790, in JobGenerator.parameter_list_cached(self)
    787 @property
    788 def parameter_list_cached(self):
    789     if len(self._parameter_lst_cached) == 0:
--> 790         self._parameter_lst_cached = self.parameter_list
    791     return self._parameter_lst_cached

File ~/PycharmProjects/pyiron_atomistics/pyiron_atomistics/atomistics/master/murnaghan.py:342, in MurnaghanJobGenerator.parameter_list(self)
    336 """
    337 
    338 Returns:
    339     (list)
    340 """
    341 parameter_lst = []
--> 342 strains = self._master.input.get("strains")
    343 if strains is None:
    344     strains = np.linspace(
    345         -self._master.input["vol_range"],
    346         self._master.input["vol_range"],
    347         int(self._master.input["num_points"]),
    348     )

File ~/PycharmProjects/pyiron_base/pyiron_base/storage/parameters.py:378, in GenericParameters.get(self, parameter_name, default_value)
    376     return default_value
    377 else:
--> 378     raise NameError("parameter not found: " + parameter_name)

NameError: parameter not found: strains

This happened when the Murnaghan class was modified to require strains:
#816

@jan-janssen jan-janssen added the bug Something isn't working label May 11, 2023
jan-janssen added a commit that referenced this issue May 11, 2023
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