[ase-users] Assistance Request for ASE Global Optimization Scripts for Molecular Crystals

[Grigory Livshits]

Dear ASE Users,

I hope this message finds you well.

I am a beginner with the ASE software and seek your assistance with running
global optimization scripts for molecular crystals, following the guide
available at this ASE tutorial
<https://wiki.fysik.dtu.dk/ase/tutorials/ga/ga_molecular_crystal.html>.

While the ga_molecular_crystal_start.py script successfully creates the
starting population database gadb.db, I encounter an issue when running
ga_molecular_crystal_run.py. The script crashes within a few seconds, and
the following traceback is generated:

Traceback (most recent call last):
  File "/home/qnt/livshig1/ase/ga_molecular_crystal_run.py", line 57, in
<module>    relax(a)
  File "/home/qnt/livshig1/ase/ga_molecular_crystal_relax.py", line 24, in
relax
    calc = HarmonicPlusLennardJones(epsilon=37.3 * kB, sigma=3.31, rc=12.,
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/qnt/livshig1/ase/ga_molecular_crystal_relax.py", line 67, in
__init__
    LennardJones.__init__(self, **kwargs)
  File
"/home/qnt/livshig1/miniconda3/envs/ase/lib/python3.12/site-packages/ase-3.23.0-py3.12.egg/ase/calculators/lj.py",
line 162, in __init__
    if self.parameters.ro is None:
       ^^^^^^^^^^^^^^^^^^
  File
"/home/qnt/livshig1/miniconda3/envs/ase/lib/python3.12/site-packages/ase-3.23.0-py3.12.egg/ase/calculators/calculator.py",
line 424, in __getattr__
    return dict.__getattribute__(self, key)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'Parameters' object has no attribute 'ro'

For your reference, I am using ASE version 3.23.0 installed with Miniconda3
on Rocky Linux 9.4. I have also attempted running this script with ASE
version 3.22.0, but the issue persists.

I would greatly appreciate any suggestions or guidance on how to resolve
this issue.

Thank you in advance for your assistance.

Best regards,

Grigory Livshits
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20240725/3823926b/attachment.htm>