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ASE missing from deps #229

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jacksund opened this issue Aug 17, 2022 · 1 comment · Fixed by #230
Closed

ASE missing from deps #229

jacksund opened this issue Aug 17, 2022 · 1 comment · Fixed by #230
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bug Something isn't working

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@jacksund
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jacksund commented Aug 17, 2022

Describe the bug

transformations fail due to missing ASE dependency

To Reproduce

import any transformation from the ase module

Error

Traceback (most recent call last):
  File "/home/jacksund/anaconda3/envs/test9/lib/python3.10/site-packages/simmate/workflow_engine/execution/worker.py", line 172, in start
    result = fxn(*args, **kwargs)
  File "/home/jacksund/anaconda3/envs/test9/lib/python3.10/site-packages/simmate/workflow_engine/workflow.py", line 607, in _run_full
    result = cls.run_config(**kwargs_cleaned)
  File "/home/jacksund/anaconda3/envs/test9/lib/python3.10/site-packages/simmate/toolkit/structure_prediction/evolution/workflows/new_individual.py", line 37, in run_config
    transformer = source_db.to_toolkit()
  File "/home/jacksund/anaconda3/envs/test9/lib/python3.10/site-packages/simmate/toolkit/structure_prediction/evolution/database/structure_source.py", line 79, in to_toolkit
    return self._init_transformation()
  File "/home/jacksund/anaconda3/envs/test9/lib/python3.10/site-packages/simmate/toolkit/structure_prediction/evolution/database/structure_source.py", line 104, in _init_transformation
    return transformation_class(composition, **self.kwargs)
  File "/home/jacksund/anaconda3/envs/test9/lib/python3.10/site-packages/simmate/toolkit/transformations/from_ase/coordinate_perturbation.py", line 23, in __init__
    from ase.ga.utilities import closest_distances_generator
ModuleNotFoundError: No module named 'ase'

Versions

  • Operating System: All
  • Python version: 3.10
  • Simmate version: 0.9.0

Additional details

No response

@jacksund jacksund added the bug Something isn't working label Aug 17, 2022
@jacksund
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@scott-materials @laurenmm FYI pymatgen updated their dependencies last week -- so now ASE needs to be installed independently. This will be fixed in the next release, but for now, be sure to install ase manually. I'll be doing a larger update of dependencies in the next release too.

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