Does KLIFF support KIM simulator model?

[yonatank93]

Hi @mjwen

I was trying to use KLIFF to load some simulator model, like Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000.
With a small number of cases I tried (like 10), KLIFF always throws an error when I execute kliff.model.KIMModel(simulator_model):

---------------------------------------------------------------------------
RuntimeError                              Traceback (most recent call last)
File ~/modules/kliff/kliff/models/kim.py:450, in KIMModel._create_kim_model(model_name)
    449 try:
--> 450     units_accepted, model = kimpy.model.create(
    451         kimpy.numbering.zeroBased,
    452         kimpy.length_unit.A,
    453         kimpy.energy_unit.eV,
    454         kimpy.charge_unit.e,
    455         kimpy.temperature_unit.K,
    456         kimpy.time_unit.ps,
    457         model_name,
    458     )
    459 except RuntimeError:

RuntimeError: Unable to create a new KIM-API Model object!

During handling of the above exception, another exception occurred:

KimPyError                                Traceback (most recent call last)
Cell In[15], line 1
----> 1 model = KIMModel(potential)

File ~/modules/kliff/kliff/models/kim.py:399, in KIMModel.__init__(self, model_name, params_transform)
    396 if not kimpy_avail:
    397     report_import_error("kimpy", self.__class__.__name__)
--> 399 self.kim_model = self._create_kim_model(model_name)
    401 super(KIMModel, self).__init__(model_name, params_transform)

File ~/modules/kliff/kliff/models/kim.py:460, in KIMModel._create_kim_model(model_name)
    450     units_accepted, model = kimpy.model.create(
    451         kimpy.numbering.zeroBased,
    452         kimpy.length_unit.A,
   (...)
    457         model_name,
    458     )
    459 except RuntimeError:
--> 460     raise kimpy.KimPyError("Calling `kimpy.model.create()` failed.")
    462 if not units_accepted:
    463     KIMModelError("requested units not accepted in kimpy.model.create")

KimPyError:
ERROR(@_create_kim_model): Calling `kimpy.model.create()` failed.

I was wondering if this error is caused by something on my end or if it just happened that I picked simulator models that are incompatible, or if KLIFF doesn't support simulator model yet. I did make sure that I installed the model into kim-api prior to calling KIMModel.
Btw, I am using KIM-API 2.2.1, kimpy 2.1.0, and KLIFF 0.4.3.

[mjwen]

Simulator models is not supported by Kliff currently.

…

On Wed, Feb 19, 2025 at 07:39 Yonatan Kurniawan ***@***.***> wrote: Hi @mjwen <https://github.com/mjwen> I was trying to use KLIFF to load some simulator model, like Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 . With a small number of cases I tried (like 10), KLIFF always throws an error when I execute kliff.model.KIMModel(simulator_model): --------------------------------------------------------------------------- RuntimeError Traceback (most recent call last) File ~/modules/kliff/kliff/models/kim.py:450, in KIMModel._create_kim_model(model_name) 449 try: --> 450 units_accepted, model = kimpy.model.create( 451 kimpy.numbering.zeroBased, 452 kimpy.length_unit.A, 453 kimpy.energy_unit.eV, 454 kimpy.charge_unit.e, 455 kimpy.temperature_unit.K, 456 kimpy.time_unit.ps, 457 model_name, 458 ) 459 except RuntimeError: RuntimeError: Unable to create a new KIM-API Model object! During handling of the above exception, another exception occurred: KimPyError Traceback (most recent call last) Cell In[15], line 1 ----> 1 model = KIMModel(potential) File ~/modules/kliff/kliff/models/kim.py:399, in KIMModel.__init__(self, model_name, params_transform) 396 if not kimpy_avail: 397 report_import_error("kimpy", self.__class__.__name__) --> 399 self.kim_model = self._create_kim_model(model_name) 401 super(KIMModel, self).__init__(model_name, params_transform) File ~/modules/kliff/kliff/models/kim.py:460, in KIMModel._create_kim_model(model_name) 450 units_accepted, model = kimpy.model.create( 451 kimpy.numbering.zeroBased, 452 kimpy.length_unit.A, (...) 457 model_name, 458 ) 459 except RuntimeError: --> 460 raise kimpy.KimPyError("Calling `kimpy.model.create()` failed.") 462 if not units_accepted: 463 KIMModelError("requested units not accepted in kimpy.model.create") KimPyError: ERROR(@_create_kim_model): Calling `kimpy.model.create()` failed. I was wondering if this error is caused by something on my end or if it just happened that I picked simulator models that are incompatible, or if KLIFF doesn't support simulator model yet. I did make sure that I installed the model into kim-api prior to calling KIMModel. Btw, I am using KIM-API 2.2.1, kimpy 2.1.0, and KLIFF 0.4.3. — Reply to this email directly, view it on GitHub <#201>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACN3C6N7MKXWH4R3XSQ4CNT2QPACTAVCNFSM6AAAAABXM3A7G2VHI2DSMVQWIX3LMV43ASLTON2WKOZSHA3DCOBXGU2TIMQ> . You are receiving this because you were mentioned.Message ID: ***@***.***> [image: yonatank93]*yonatank93* created an issue (openkim/kliff#201) <#201> Hi @mjwen <https://github.com/mjwen> I was trying to use KLIFF to load some simulator model, like Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 . With a small number of cases I tried (like 10), KLIFF always throws an error when I execute kliff.model.KIMModel(simulator_model): --------------------------------------------------------------------------- RuntimeError Traceback (most recent call last) File ~/modules/kliff/kliff/models/kim.py:450, in KIMModel._create_kim_model(model_name) 449 try: --> 450 units_accepted, model = kimpy.model.create( 451 kimpy.numbering.zeroBased, 452 kimpy.length_unit.A, 453 kimpy.energy_unit.eV, 454 kimpy.charge_unit.e, 455 kimpy.temperature_unit.K, 456 kimpy.time_unit.ps, 457 model_name, 458 ) 459 except RuntimeError: RuntimeError: Unable to create a new KIM-API Model object! During handling of the above exception, another exception occurred: KimPyError Traceback (most recent call last) Cell In[15], line 1 ----> 1 model = KIMModel(potential) File ~/modules/kliff/kliff/models/kim.py:399, in KIMModel.__init__(self, model_name, params_transform) 396 if not kimpy_avail: 397 report_import_error("kimpy", self.__class__.__name__) --> 399 self.kim_model = self._create_kim_model(model_name) 401 super(KIMModel, self).__init__(model_name, params_transform) File ~/modules/kliff/kliff/models/kim.py:460, in KIMModel._create_kim_model(model_name) 450 units_accepted, model = kimpy.model.create( 451 kimpy.numbering.zeroBased, 452 kimpy.length_unit.A, (...) 457 model_name, 458 ) 459 except RuntimeError: --> 460 raise kimpy.KimPyError("Calling `kimpy.model.create()` failed.") 462 if not units_accepted: 463 KIMModelError("requested units not accepted in kimpy.model.create") KimPyError: ERROR(@_create_kim_model): Calling `kimpy.model.create()` failed. I was wondering if this error is caused by something on my end or if it just happened that I picked simulator models that are incompatible, or if KLIFF doesn't support simulator model yet. I did make sure that I installed the model into kim-api prior to calling KIMModel. Btw, I am using KIM-API 2.2.1, kimpy 2.1.0, and KLIFF 0.4.3. — Reply to this email directly, view it on GitHub <#201>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACN3C6N7MKXWH4R3XSQ4CNT2QPACTAVCNFSM6AAAAABXM3A7G2VHI2DSMVQWIX3LMV43ASLTON2WKOZSHA3DCOBXGU2TIMQ> . You are receiving this because you were mentioned.Message ID: ***@***.***>