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

[bppece]

Hi,
i would like to evaluate the model as after generation of the structure:
mattergen-evaluate --structures_path=$RESULTS_PATH --relax=True --structure_matcher='disordered' --save_as="$RESULTS_PATH/metrics.json"

but got the following error:

(.venv) bpp@bpp:/mattergen-1.0.3/checkpoints/mattergen_base$ mattergen-evaluate --structures_path=$RESULTS_PATH --relax=True --structure_matcher='disordered' --save_as="$RESULTS_PATH/metrics.json"
MODELS_PROJECT_ROOT: /home/bpp/mattergen-1.0.3/mattergen
/home/bpp/.venv/lib/python3.10/site-packages/lightning_fabric/init.py:36: UserWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest/pkg_resources.html. The pkg_resources package is slated for removal as early as 2025-11-30. Refrain from using this package or pin to Setuptools<81.
import("pkg_resources").declare_namespace(name)
2025-10-31 15:33:47.816 | INFO | mattersim.forcefield.potential:from_checkpoint:877 - Loading the pre-trained mattersim-v1.0.0-1M.pth model
0%| | 0/1 [00:00<?, ?it/s]Traceback (most recent call last):
File "/home/bpp/.venv/bin/mattergen-evaluate", line 10, in
sys.exit(_main())
File "/home/bpp/mattergen-1.0.3/mattergen/scripts/evaluate.py", line 60, in _main
fire.Fire(main)
File "/home/bpp/.venv/lib/python3.10/site-packages/fire/core.py", line 135, in Fire
component_trace = _Fire(component, args, parsed_flag_args, context, name)
File "/home/bpp/.venv/lib/python3.10/site-packages/fire/core.py", line 468, in _Fire
component, remaining_args = _CallAndUpdateTrace(
File "/home/bpp/.venv/lib/python3.10/site-packages/fire/core.py", line 684, in _CallAndUpdateTrace
component = fn(*varargs, **kwargs)
File "/home/bpp/mattergen-1.0.3/mattergen/scripts/evaluate.py", line 45, in main
metrics = evaluate(
File "/home/bpp/mattergen-1.0.3/mattergen/evaluation/evaluate.py", line 49, in evaluate
relaxed_structures, energies = relax_structures(
File "/home/bpp/mattergen-1.0.3/mattergen/evaluation/utils/relaxation.py", line 45, in relax_structures
relaxed_atoms, total_energies = relax_atoms(atoms, device=device, potential_load_path=potential_load_path, output_path=output_path, **kwargs)
File "/home/bpp/mattergen-1.0.3/mattergen/evaluation/utils/relaxation.py", line 26, in relax_atoms
relaxation_trajectories = batch_relaxer.relax(atoms)
File "/home/bpp/.venv/lib/python3.10/site-packages/mattersim/applications/batch_relax.py", line 162, in relax
self.insert(
File "/home/bpp/.venv/lib/python3.10/site-packages/mattersim/applications/batch_relax.py", line 80, in insert
atoms.calc = calc
NameError: name 'calc' is not defined
0%| | 0/1 [00:00<?, ?it/s]
(.venv) bpp@bpp:/mattergen-1.0.3/checkpoints/mattergen_base$ mattergen-evaluate --structures_path=$RESULTS_PATH --relax=True --structure_matcher='disordered' --save_as="$RESULTS_PATH/metrics.json"
MODELS_PROJECT_ROOT: /home/bpp/mattergen-1.0.3/mattergen
/home/bpp/.venv/lib/python3.10/site-packages/lightning_fabric/init.py:36: UserWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest/pkg_resources.html. The pkg_resources package is slated for removal as early as 2025-11-30. Refrain from using this package or pin to Setuptools<81.
import("pkg_resources").declare_namespace(name)
2025-10-31 15:35:19.286 | INFO | mattersim.forcefield.potential:from_checkpoint:877 - Loading the pre-trained mattersim-v1.0.0-1M.pth model
0%| | 0/1 [00:00<?, ?it/s]/home/bpp/.venv/lib/python3.10/site-packages/mattersim/applications/batch_relax.py:80: FutureWarning: Please use atoms.calc = calc
atoms.set_calculator(DummyBatchCalculator())
Traceback (most recent call last):
File "/home/bpp/.venv/bin/mattergen-evaluate", line 10, in
sys.exit(_main())
File "/home/bpp/mattergen-1.0.3/mattergen/scripts/evaluate.py", line 60, in _main
fire.Fire(main)
File "/home/bpp/.venv/lib/python3.10/site-packages/fire/core.py", line 135, in Fire
component_trace = _Fire(component, args, parsed_flag_args, context, name)
File "/home/bpp/.venv/lib/python3.10/site-packages/fire/core.py", line 468, in _Fire
component, remaining_args = _CallAndUpdateTrace(
File "/home/bpp/.venv/lib/python3.10/site-packages/fire/core.py", line 684, in _CallAndUpdateTrace
component = fn(*varargs, **kwargs)
File "/home/bpp/mattergen-1.0.3/mattergen/scripts/evaluate.py", line 45, in main
metrics = evaluate(
File "/home/bpp/mattergen-1.0.3/mattergen/evaluation/evaluate.py", line 49, in evaluate
relaxed_structures, energies = relax_structures(
File "/home/bpp/mattergen-1.0.3/mattergen/evaluation/utils/relaxation.py", line 45, in relax_structures
relaxed_atoms, total_energies = relax_atoms(atoms, device=device, potential_load_path=potential_load_path, output_path=output_path, **kwargs)
File "/home/bpp/mattergen-1.0.3/mattergen/evaluation/utils/relaxation.py", line 26, in relax_atoms
relaxation_trajectories = batch_relaxer.relax(atoms)
File "/home/bpp/.venv/lib/python3.10/site-packages/mattersim/applications/batch_relax.py", line 166, in relax
self.step_batch()
File "/home/bpp/.venv/lib/python3.10/site-packages/mattersim/applications/batch_relax.py", line 122, in step_batch
if opt.converged():
TypeError: Optimizer.converged() missing 1 required positional argument: 'gradient'
100%|█████████████████████████████████████████████| 1/1 [00:00<00:00, 1.63it/s]
(.venv) bpp@bpp:~/mattergen-1.0.3/checkpoints/mattergen_base$

Sorry for long posting outputfile. I could not able to find the source of error except one thing it is printed Atoms.calc = calc required as highlighted in bold.
Kindly help me in this regards.
Thanks.

[bppece]

Hi everyone,
I have get rid of the above error message from Mattersim discussion forum by downgarding the version of ASE to ASE-3.25.0 as suggested by one of the developer.

But now i am getting a new error message:
return F.linear(input, self.weight, self.bias)
RuntimeError: CUDA error: CUBLAS_STATUS_EXECUTION_FAILED when calling cublasSgemm( handle, opa, opb, m, n, k, &alpha, a, lda, b, ldb, &beta, c, ldc)
Please help for this issue.

[danielzuegner]

Hi @bppece,

The MatterGen virtual environment installs ase version 3.25: https://github.com/microsoft/mattergen/blob/main/pyproject.toml#L45, so it looks like your environment is not up to date.

Can you do a fresh install of the virtual environment and, if the problem persists, provide steps to reproduce your error? Thanks!

[Pepe-Marquez]

@danielzuegner, any hints if you will bring support for ase >= 3.26 or the intention is to leave it pinned to 3.25?

[danielzuegner]

Hi @Pepe-Marquez,

unfortunately this needs to be fixed in our sister repository MatterSim, see microsoft/mattersim#127. I'll see what I can do to push this forward.

[Pepe-Marquez]

Hi @Pepe-Marquez,

Unfortunately, this needs to be fixed in our sister repository MatterSim, see microsoft/mattersim#127. I'll see what I can do to push this forward.

Thank you, @danielzuegner. I overlooked that you guys were pinning it actually, in mattergen 🙄 . Perhaps it would be good to also pin it here? But I guess the workaround suggested in microsoft/mattersim#127 sounds like a simple fix.