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ASE issue overview #66

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hokru opened this issue Jan 6, 2022 · 2 comments
Open

ASE issue overview #66

hokru opened this issue Jan 6, 2022 · 2 comments
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hokru commented Jan 6, 2022

  • 3.20.0 : get_calculator() and set_calculator() are deprecated. Use atoms.calc instead
    Those are used e.g. in the ANI interface.
  • tst_13 "Atoms object has no calculator"
  • using ase_lbfgs: 'sites' object has no attribute 'ase_atoms'
  • The oldest version for python3 should be 3.18.2.

A working version and/or further changes are to be investigated.
@hokru hokru mentioned this issue Jan 6, 2022
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@hokru hokru self-assigned this May 5, 2023
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hokru commented May 5, 2023

Should be little work to support a modern version. Looking into this soon.

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hokru commented Nov 21, 2023

confirmed that we need 3.17.0, at least for the unit tests. qr.refine is not affected and can use the latest (3.22).

Upgrading requires changes to few unit tests. For one, it requires adding the calculator to the atoms object.

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