Mixing calculators in ASE

[rick9402]

Hi to everyone,

I am currently working on a project that requires to use the ASE interface to mix the DFTB+ calculator and the Allegro (NequIP) calculator but it seems that option is not available on the NequIP calculator, I get the following error after executing my script:

# build nequip calculator

NequIPCalc = NequIPCalculator.from_deployed_model(

        model_path="nmodelOT25_100K_alt.pth",

        device="cuda",

)

Mixcalc =  ase.calculators.mixing.SumCalculator([DFTBcalc,NequIPCalc], atoms)

---->Error:

NotImplementedError: 'from_ase' does not support calculator SumCalculator(DFTBcalc, NequIPCalc)

"SumCalculator" is an option from ASE calculators that allows mixing 2 or more calculators. I would like to know whether it is possible to activate that option or not. Thanks in advance.

Best regards,

Ricardo

[Linux-cpp-lisp]

Hi @rick9402 ,

Could you include a full stack trace? It's a little hard to see what in ASE is making this call with only this error.

[rick9402]

Hello @Linux-cpp-lisp ,

Thanks for your reply, here is the full stack trace:

Traceback (most recent call last):
  File "/home/ricardo/Descargas/test_allegro.py", line 86, in <module>
    qn.run(fmax=0.001,steps=4000)
  File "/home/ricardo/.local/lib/python3.10/site-packages/ase/optimize/optimize.py", line 269, in run
    return Dynamics.run(self)
  File "/home/ricardo/.local/lib/python3.10/site-packages/ase/optimize/optimize.py", line 156, in run
    for converged in Dynamics.irun(self):
  File "/home/ricardo/.local/lib/python3.10/site-packages/ase/optimize/optimize.py", line 122, in irun
    self.atoms.get_forces()
  File "/home/ricardo/.local/lib/python3.10/site-packages/ase/atoms.py", line 788, in get_forces
    forces = self._calc.get_forces(self)
  File "/home/ricardo/.local/lib/python3.10/site-packages/ase/calculators/abc.py", line 23, in get_forces
    return self.get_property('forces', atoms)
  File "/home/ricardo/.local/lib/python3.10/site-packages/ase/calculators/calculator.py", line 737, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/home/ricardo/.local/lib/python3.10/site-packages/ase/calculators/mixing.py", line 53, in calculate
    calc.calculate(atoms, properties, system_changes)
  File "/home/ricardo/.local/lib/python3.10/site-packages/nequip/ase/nequip_calculator.py", line 109, in calculate
    data = AtomicData.from_ase(atoms=atoms, r_max=self.r_max)
  File "/home/ricardo/.local/lib/python3.10/site-packages/nequip/data/AtomicData.py", line 421, in from_ase
    raise NotImplementedError(
NotImplementedError: `from_ase` does not support calculator SumCalculator(Dftb, NequIPCalculator)

Best regards,

Ricardo