NEB can't find CONTCAR when ionic convergence fails

[scott-materials]

Describe the bug

The ionic steps of an NEB calculation did not converge during the diffusion.vasp.neb-single-path-mit.00 steps.

The CONTCAR should have been grabbed and sent to the cloud database, perhaps to allow the calculation to be restarted. However, Simmate couldn't find the CONTCAR because it didn't look in the right location.

Simmate looked here:
/21dayscratch/scr/s/c/scw/simmate/start/run3/diffusion.vasp.neb-single-path-mit.00/CONTCAR

But the file is here:
/21dayscratch/scr/s/c/scw/simmate/start/run3/diffusion.vasp.neb-single-path-mit.00/01/CONTCAR

This calculation used IMAGES = 1.

To Reproduce

from simmate.workflows.utilities import get_workflow

workflow = get_workflow("diffusion.vasp.neb-all-paths-mit")

result = workflow.run_cloud(
        structure="POSCAR",
        max_path_length=5,
        migrating_specie='Cl',
        directory='run3',
        command='mpirun vasp_std > vasp.out',
        nimages=1,
        is_restart=True,
    )

#!/bin/bash

#SBATCH --time=7-0
#SBATCH --job-name=worker
#SBATCH --output=worker.%j.out
#SBATCH -N 2
#SBATCH --ntasks-per-node=40
#SBATCH -p skylake

# Launch MPI-based executable

module purge
module load vasp/5.4.4_openmpi4_vtst

simmate workflow-engine start-worker

Error

2022-12-20 18:57:59 INFO     Found error 'Eddrmm'. Fixed with 'switched ALGO to
                             Normal and deleted CHGCARs + WAVECARs for all
                             images'
                    INFO     Using
                             /21dayscratch/scr/s/c/scw/simmate/start/run3/diffus
                             ion.vasp.neb-single-path-mit.00
                    INFO     Running 'mpirun vasp_std > vasp.out'
2022-12-21 00:14:48 INFO     Found error 'Brions'. Fixed with 'switched POTIM
                             from 0.5 to 0.6'
                    INFO     Using
                             /21dayscratch/scr/s/c/scw/simmate/start/run3/diffus
                             ion.vasp.neb-single-path-mit.00
                    INFO     Running 'mpirun vasp_std > vasp.out'
/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/site-packages/pymatgen/io/vasp/outputs.py:412: UnconvergedVASPWarning:

/21dayscratch/scr/s/c/scw/simmate/start/run3/diffusion.vasp.neb-single-path-mit.00/vasprun.xml is an unconverged VASP run.
Electronic convergence reached: True.
Ionic convergence reached: False.

Traceback (most recent call last):
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/site-packages/simmate/workflow_engine/execution/worker.py", line 183, in start
    result = fxn(*args, **kwargs)
  File "/opt/ohpc/pub/apps/anaconda/anaconda3/envs/scotts_simmate_8/lib/python3.10/site-packages/simmate/workflow_engine/workflow.py", line 171, in _run_full
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/site-packages/simmate/calculators/vasp/workflows/diffusion/neb_all_paths_base.py", line 111, in run_config
    state = cls.single_path_workflow.run(
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/site-packages/simmate/workflow_engine/workflow.py", line 107, in run
    result = cls._run_full(**kwargs)
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/site-packages/simmate/workflow_engine/workflow.py", line 171, in _run_full
    results = cls.run_config(**kwargs_cleaned)
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/site-packages/simmate/calculators/vasp/workflows/diffusion/neb_single_path_base.py", line 96, in run_config
    neb_state = cls.from_images_workflow.run(
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/site-packages/simmate/workflow_engine/workflow.py", line 107, in run
    result = cls._run_full(**kwargs)
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/site-packages/simmate/workflow_engine/workflow.py", line 171, in _run_full
    results = cls.run_config(**kwargs_cleaned)
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/site-packages/simmate/workflow_engine/s3_workflow.py", line 167, in run_config
    corrections = cls.execute(directory, command)
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/site-packages/simmate/workflow_engine/s3_workflow.py", line 498, in execute
    correction = error_handler.correct(directory)
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/site-packages/simmate/calculators/vasp/error_handlers/unconverged.py", line 132, in correct
    shutil.copy(contcar_filename, poscar_filename)
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/shutil.py", line 417, in copy
    copyfile(src, dst, follow_symlinks=follow_symlinks)
  File "/nas/longleaf/home/scw/mambaforge/envs/scotts_simmate/lib/python3.10/shutil.py", line 254, in copyfile
    with open(src, 'rb') as fsrc:
FileNotFoundError: [Errno 2] No such file or directory: '/21dayscratch/scr/s/c/scw/simmate/start/run3/diffusion.vasp.neb-single-path-mit.00/CONTCAR'
2022-12-21 21:37:28 WARNING  Task failed with the error shown above.

Versions

• Simmate version: 0.12
• Running on dogwood
• Images = 1

Additional details

No response