Receiving `KeyError: 3` during ARC Restart

[calvinp0]

Describe the bug After the error received in #631, I attempted an arcrestart and get the following error

Traceback (most recent call last):
  File "/home/calvin.p/Code/ARC//ARC.py", line 69, in <module>
    main()
  File "/home/calvin.p/Code/ARC//ARC.py", line 65, in main
    arc_object.execute()
  File "/home/calvin.p/Code/ARC/arc/main.py", line 583, in execute
    fine_only=self.fine_only,
  File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 486, in __init__
    self.schedule_jobs()
  File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 502, in schedule_jobs
    self.run_conformer_jobs()
  File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 1050, in run_conformer_jobs
    self.process_conformers(label)
  File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 1752, in process_conformers
    conformer=i,
  File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 833, in run_job
    self.save_restart_dict()
  File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 3472, in save_restart_dict
    + [self.job_dict[spc.label]['tsg'][get_i_from_job_name(job_name)].as_dict()
  File "/home/calvin.p/Code/ARC/arc/scheduler.py", line 3471, in <listcomp>
    for job_name in self.running_jobs[spc.label] if 'conformer' in job_name] \
KeyError: 3

Attached is the restart file.

restart.zip

[calvinp0]

When the error occurs, the following information is applicable:

spc.label = 'r_94_[CH2]CCC'

job_name = conformer3

self.running_jobs[spc.label] = ['conformer3', 'conformer4', 'conformer5', 'conformer6', 'conformer7', 'conformer8', 'conformer0', 'conformer1', 'conformer2', 'conformer0']

self.job_dict[spc.label]['conformers'] = {'conformers':{0: <arc.job.adapters...>}}

As you can see, there is only one conformer in the job dict whilst there are multiple in the running jobs.

This is occuring during the updating of the restart_dict and saving of the restart.yml file

[calvinp0]

To add to this, all the conformer folders do exist, and conformer0 is the only one incomplete, as it is still running. So it appears there is a logic issue. Possibly when the script errors, all conformers were running, but since the restart, the conformer jobs have completed (except for conformer0) and thus, the error?

[calvinp0]

My current understanding:

In the scheduler.py, there is a code block (line - 1743)

        if self.species_dict[label].initial_xyz is None and self.species_dict[label].final_xyz is None \
                and not self.testing:
            if len(self.species_dict[label].conformers) > 1:
                self.job_dict[label]['conformers'] = dict()
                for i, xyz in enumerate(self.species_dict[label].conformers):
                    self.run_job(label=label,
                                 xyz=xyz,
                                 level_of_theory=self.conformer_level,
                                 job_type='conformers',
                                 conformer=i,
                                 )

As we can see,if the 'conformers' value in the species_dict[label] is larger than one, the self.job_dict[label]['conformers'] is reset. Then, it will enumerate through the species_dict[label].conformers, getting each conformer at one of time.

However, during the enumeration loop - it will run the function self.run_job - which leads to this function:

def run_job(self,
                job_type: str,
                conformer: Optional[int] = None,
                cpu_cores: Optional[int] = None,
                dihedral_increment: Optional[float] = None,
                dihedrals: Optional[list] = None,
                directed_scan_type: Optional[str] = None,
                ess_trsh_methods: Optional[list] = None,
                fine: Optional[bool] = False,
                irc_direction: Optional[str] = None,
                job_adapter: Optional[str] = None,
                label: Optional[str] = None,
                level_of_theory: Optional[Union[Level, dict, str]] = None,
                memory: Optional[int] = None,
                max_job_time: Optional[int] = None,
                rotor_index: Optional[int] = None,
                reactions: Optional[List['ARCReaction']] = None,
                scan_trsh: Optional[str] = '',
                shift: Optional[str] = '',
                trsh: Optional[str] = '',
                torsions: Optional[List[List[int]]] = None,
                times_rerun: int = 0,
                tsg: Optional[int] = None,
                xyz: Optional[dict] = None,
                ):
        """
        A helper function for running (all) jobs.

        Args:
            job_type (str): The type of job to run.
            conformer (int, optional): Conformer number if optimizing conformers.
            cpu_cores (int, optional): The total number of cpu cores requested for a job.
            dihedral_increment (float, optional): The degrees increment to use when scanning dihedrals of TS guesses.
            dihedrals (list, optional): The dihedral angles of a directed scan job corresponding to ``torsions``.
            directed_scan_type (str, optional): The type of the directed scan.
            ess_trsh_methods (list, optional): A list of troubleshooting methods already tried out for ESS convergence.
            fine (bool, optional): Whether to run an optimization job with a fine grid. `True` to use fine.
            irc_direction (str, optional): The direction to run the IRC computation.
            job_adapter (str, optional): An ESS software to use.
            label (str, optional): The species label.
            level_of_theory (Level, optional): The level of theory to use.
            memory (int, optional): The total job allocated memory in GB.
            max_job_time (int, optional): The maximal allowed job time on the server in hours.
            rotor_index (int, optional): The 0-indexed rotor number (key) in the species.rotors_dict dictionary.
            reactions (List[ARCReaction], optional): Entries are ARCReaction instances, used for TS search methods.
            scan_trsh (str, optional): A troubleshooting method for rotor scans.
            shift (str, optional): A string representation alpha- and beta-spin orbitals shifts (molpro only).
            times_rerun (int, optional): Number of times this job was re-run with the same arguments (no trsh methods).
            torsions (List[List[int]], optional): The 0-indexed atom indices of the torsion(s).
            trsh (str, optional): A troubleshooting keyword to be used in input files.
            tsg (int, optional): TSGuess number if optimizing TS guesses.
            xyz (dict, optional): The 3D coordinates for the species.
        """
        max_job_time = max_job_time or self.max_job_time  # if it's None, set to default
        ess_trsh_methods = ess_trsh_methods if ess_trsh_methods is not None else list()
        species = self.species_dict[label] if label is not None else None
        memory = memory if memory is not None else self.memory
        checkfile = self.species_dict[label].checkfile if label is not None else None
        if torsions is None and rotor_index is not None:
            torsions = species.rotors_dict[rotor_index]['torsion']
            torsions = [torsions] if not isinstance(torsions[0], list) else torsions
        if self.adaptive_levels is not None and label is not None:
            level_of_theory = self.determine_adaptive_level(original_level_of_theory=level_of_theory, job_type=job_type,
                                                            heavy_atoms=self.species_dict[label].number_of_heavy_atoms)
        job_adapter = job_adapter.lower() if job_adapter is not None else \
            self.deduce_job_adapter(level=Level(repr=level_of_theory), job_type=job_type)
        args = {'keyword': {}, 'block': {}}
        if trsh:
            args['trsh'] = {'trsh': trsh}
        if shift:
            args['shift'] = shift
        if scan_trsh:
            args['keyword']['scan_trsh'] = scan_trsh
        if isinstance(level_of_theory, Level) and level_of_theory.args is not None:
            args.update(level_of_theory.args)

        job = job_factory(job_adapter=job_adapter,
                          project=self.project,
                          project_directory=self.project_directory,
                          job_type=job_type,
                          level=Level(repr=level_of_theory) if level_of_theory is not None else None,
                          args=args,
                          bath_gas=self.bath_gas,
                          checkfile=checkfile,
                          conformer=conformer,
                          constraints=None,
                          cpu_cores=cpu_cores,
                          dihedral_increment=dihedral_increment,
                          dihedrals=dihedrals,
                          directed_scan_type=directed_scan_type,
                          ess_settings=self.ess_settings,
                          ess_trsh_methods=ess_trsh_methods,
                          execution_type='incore' if job_adapter in default_incore_adapters else 'queue',
                          fine=fine,
                          irc_direction=irc_direction,
                          job_memory_gb=memory,
                          max_job_time=max_job_time,
                          reactions=[reactions] if reactions is not None and not isinstance(reactions, list) else reactions,
                          rotor_index=rotor_index,
                          server_nodes=None,
                          species=[species] if species is not None and not isinstance(species, list) else species,
                          times_rerun=times_rerun,
                          torsions=torsions,
                          tsg=tsg,
                          xyz=xyz,
                          )
        label = label or reactions[0].ts_species.label
        if label not in self.job_dict.keys():
            self.job_dict[label] = dict()
        if conformer is None and tsg is None:
            # this is NOT a conformer DFT job nor a TS guess job
            self.running_jobs[label] = list() if label not in self.running_jobs else self.running_jobs[label]
            self.running_jobs[label].append(job.job_name)  # mark as a running job
            if job_type not in self.job_dict[label].keys():
                # Jobs of this type haven't been spawned for label
                self.job_dict[label][job_type] = dict()
            self.job_dict[label][job_type][job.job_name] = job
        elif conformer is not None:
            # Running a conformer DFT job. Append differently to job_dict.
            self.running_jobs[label] = list() if label not in self.running_jobs else self.running_jobs[label]
            self.running_jobs[label].append(f'conformer{conformer}')  # mark as a running job
            if 'conformers' not in self.job_dict[label]:
                self.job_dict[label]['conformers'] = dict()
            self.job_dict[label]['conformers'][conformer] = job  # save job object
        elif tsg is not None:
            # Running a TS guess job. Append differently to job_dict.
            self.running_jobs[label] = list() if label not in self.running_jobs else self.running_jobs[label]
            self.running_jobs[label].append(f'tsg{tsg}')  # mark as a running job
            if 'tsg' not in self.job_dict[label]:
                self.job_dict[label]['tsg'] = dict()
            self.job_dict[label]['tsg'][tsg] = job  # save job object
        if job.server is not None and job.server not in self.servers:
            self.servers.append(job.server)
        job.execute()
        self.save_restart_dict()

Now, in this function, it will append the first iteration of the conformer to self.job_dict[label]['conformers'] as a job. Then it will do self.save_restart_dict

    def save_restart_dict(self):
        """
        Update the restart_dict and save the restart.yml file.
        """
        if self.save_restart and self.restart_dict is not None:
            logger.debug('Creating a restart file...')
            self.restart_dict['output'] = self.output
            self.restart_dict['species'] = [spc.as_dict() for spc in self.species_dict.values()]
            self.restart_dict['running_jobs'] = dict()
            for spc in self.species_dict.values():
                if spc.label in self.running_jobs:
                    self.restart_dict['running_jobs'][spc.label] = \
                        [self.job_dict[spc.label][job_name.rsplit('_', 1)[0]][job_name].as_dict()
                         for job_name in self.running_jobs[spc.label]
                         if 'conformer' not in job_name and 'tsg' not in job_name] \
                        + [self.job_dict[spc.label]['conformers'][get_i_from_job_name(job_name)].as_dict()
                           for job_name in self.running_jobs[spc.label] if 'conformer' in job_name] \
                        + [self.job_dict[spc.label]['tsg'][get_i_from_job_name(job_name)].as_dict()
                           for job_name in self.running_jobs[spc.label] if 'tsg' in job_name]
            logger.debug(f'Dumping restart dictionary:\n{self.restart_dict}')
            save_yaml_file(path=self.restart_path, content=self.restart_dict)

And the issue occurs here. It will attempt to run through the all the conformers from the self.running_jobs in the self.job_dict. And since self.job_dict has been reset and only has the first conformer iterations appended, there will be a KeyError when a conformer from self.running_jobs is used as a key