optimize_cell flag Error

[jalmeida]

Hello,

I am trying to optimize a bulk configuration without change the unit cell. However I got an error that this flag does not belong to the class OptimizeGeometry! Please, What could be the problem?

My script:

bulk_configuration = nlread('/path/bulk.hdf5', BulkConfiguration)[0]

# -------------------------------------------------------------
# Optimize Geometry
# -------------------------------------------------------------

constraints = None

bulk_configuration = OptimizeGeometry(
    bulk_configuration,
    max_forces=0.02*eV/Ang,
    max_steps=50,
    max_step_length=0.2*Ang,
    constraints=constraints,
    optimize_cell=False,
    trajectory_filename='bulk_trajectory.hdf5',
    restart_strategy=RestartFromTrajectory(),
    disable_stress=True,
    optimizer_method=LBFGS(),
)
nlsave('bulk.hdf5', bulk_configuration)
nlprint(bulk_configuration)

The error:

File "bulk.py", line 9, in <module>
    bulk_configuration = OptimizeGeometry(
TypeError: OptimizeGeometry() got an unexpected keyword argument 'optimize_cell'
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 38
/tmp2/slurmd/job143810/slurm_script : ligne 50 : 261141 Erreur de segmentation  mpiexec -n 44 atkpython $job.py > $job.out

[Ulrik G. Vej-Hansen]

Looks like you are running the script with an older version than the one used to generate the script. The "optimize_cell" keyword was added in one of the more recent releases, so older releases would not recognize it.

[jalmeida]

Dear,

Thank you. So if I use < disable_stress=True > means the same in my version (2021.06)?

Best,
Joseane

[Anders Blom]

Correct

[jalmeida]

Okay, thank you!