[Bug]: Batch Structure Optimization raises TypeError

[Youjin1985]

Contact Details

No response

Bug Description

after I pass list of atoms as described there i got Type error in
mattersim/applications/batch_relax.py:126, in BatchRelaxer.step_batch(self)
--> 126 if opt.converged() or opt.nsteps >= self.max_n_steps:
TypeError: Optimizer.converged() missing 1 required positional argument: 'gradient'

MatterSim Version

1.2.0

Python Version

3.11.14

Reproduction Steps

1 Run batch structure optimization and see the error

Expected Behavior

Expect to errors

Actual Behavior

TypeError

Error Logs

In [25]: relaxation_trajectories = relaxer.relax(population)
 27%|███████████████████████████████████                                                                                               | 27/100 [00:25<01:07,  1.08it/s]
---------------------------------------------------------------------------                                                                     | 0/100 [00:00<?, ?it/s]
TypeError                                 Traceback (most recent call last)
Cell In[25], line 1
----> 1 relaxation_trajectories = relaxer.relax(population)

File ~/PycharmProjects/environments/mglenv/.venv/lib/python3.11/site-packages/mattersim/applications/batch_relax.py:170, in BatchRelaxer.relax(self, atoms_list)
    168         self.tqdmcounter.update(1)
    169         pointer += 1
--> 170     self.step_batch()
    171 self.tqdmcounter.close()
    173 return self.trajectories

File ~/PycharmProjects/environments/mglenv/.venv/lib/python3.11/site-packages/mattersim/applications/batch_relax.py:126, in BatchRelaxer.step_batch(self)
    124 opt.step()
    125 opt.nsteps += 1
--> 126 if opt.converged() or opt.nsteps >= self.max_n_steps:
    127     self.is_active_instance[idx] = False
    128     self.total_converged += 1

TypeError: Optimizer.converged() missing 1 required positional argument: 'gradient'

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[yanghan234]

Thanks for reporting this. This issue was caused by an ASE API change where Optimizer.converged() now expects a gradient argument. The bug affected mattersim==1.2.0, but it has already been fixed in a later release.

Please upgrade to mattersim>=1.2.1 and try again:

pip install -U mattersim

If you want to confirm the installed version first:

python -c "import mattersim; print(mattersim.__version__)"

The relevant fix was merged in PR #139. If the problem still reproduces after upgrading, please share your installed mattersim and ase versions and we can take another look.

[Youjin1985]

Hi, I am using ase=3.26 (can't upgrade because there are many breaking changes), but issue resolved after upgrading to mattersim=1.2.1. Thank you so much.