Handyman: Negative number of states

[jan-janssen]

ValueError                                Traceback (most recent call last)
Cell In[13], line 1
----> 1 pstruct.run(struct_pr, conf, tries=5, wait=10*60)

File ~/projects/pyiron_potentialfit/pyiron_potentialfit/assyst/structures/workflow.py:214, in run(pr, config, tries, wait)
    209 with warnings.catch_warnings():
    210     warnings.filterwarnings(
    211         "ignore",
    212         message="'KSPACING' found in INCAR, no KPOINTS file written",
    213     )
--> 214     state = create_structure_set(pr, state, config, fast_forward=True)
    215 pr.data.state = state.value
    216 pr.data.write()

File ~/projects/pyiron_potentialfit/pyiron_potentialfit/assyst/structures/workflow.py:152, in create_structure_set(pr, state, conf, fast_forward)
    150 try:
    151     cont = pr["containers"].load(f"{conf.name}VolMin")
--> 152     minimize(
    153         pr,
    154         cont,
    155         "all",
    156         conf.trace,
    157         conf.min_dist,
    158         conf.vasp,
    159         conf.server,
    160         conf.workflow,
    161     )
    162 except RunAgain:
    163     return state

File ~/projects/pyiron_potentialfit/pyiron_potentialfit/assyst/structures/minimize.py:242, in minimize(pr, cont, degrees_of_freedom, trace, min_dist, vasp, server, workflow)
    239         cont.copy_to(pr["containers"], new_job_name=flow.project.name)
    240     return cont
--> 242 return minf.check(
    243     workflow, if_new, if_finished, number_of_jobs=cont.number_of_structures
    244 )

File ~/projects/pyiron_potentialfit/pyiron_potentialfit/assyst/projectflow.py:313, in ProjectFlow.check(self, config, if_new, if_finished, number_of_jobs)
    311 logger.info("found aborted jobs; calling the handy man!")
    312 hm = HandyMan(suppress_fix_errors=False)
--> 313 cs = hm.fix_project(self.project)
    314 logger.info("repair stats:")
    315 for tool, l in cs.fixing.items():

File ~/projects/pyiron_contrib/pyiron_contrib/repair/__init__.py:290, in HandyMan.fix_project(self, project, server_override, refresh, graveyard, **kwargs)
    288 fixing[type(tool).__name__].append(job.id)
    289 if not tool.fix_inplace(job, self):
--> 290     job = self.fix_job(tool, job, graveyard=graveyard)
    291     for k, v in server_override.items():
    292         setattr(job.server, k, v)

File ~/projects/pyiron_contrib/pyiron_contrib/repair/__init__.py:188, in HandyMan.fix_job(self, tool, job, graveyard)
    185 new_job["user/handyman/history"] = history
    187 try:
--> 188     tool.fix(job, new_job)
    189 except Exception as e:
    190     if self._suppress_errors:

File ~/projects/pyiron_contrib/pyiron_contrib/repair/__init__.py:435, in VaspNbandsTool.fix(self, old_job, new_job)
    433 n_elect = old_job.get_nelect()
    434 # double free states
--> 435 new_job.set_empty_states(
    436     math.ceil((old_states - n_elect // 2) * self._state_factor)
    437 )
    439 try:
    440     new_job.restart_file_list.append(str(old_job.files.CHGCAR))

File /cmmc/ptmp/janj/mambaforge/lib/python3.12/site-packages/pyiron_atomistics/vasp/base.py:1346, in VaspBase.set_empty_states(self, n_empty_states)
   1344 if n_empty_states is not None:
   1345     if n_empty_states < 0:
-> 1346         raise ValueError(
   1347             f"Number of empty states must be a positive integer or zero, not {n_empty_states}!"
   1348         )
   1349     self.input.incar["NBANDS"] = int(round(n_elect / 2)) + int(n_empty_states)

ValueError: Number of empty states must be a positive integer or zero, not -3!

The old number of states was 1 the n_elect was 6 and the resulting number of states is negative. A short work around is just using the np.abs() of the states.