aiidalab / aiidalab-widgets-base

Reusable widgets for AiiDAlab applications
MIT License
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Support ASE 3.23 #612

Open danielhollas opened 2 weeks ago

danielhollas commented 2 weeks ago

New ASE version 3.23 was released couple weeks ago and represents a big jump since the last version that was released at the end of 2021. One of our unit tests started failing since it hardcodes a binary output from _StructureDataBaseViewer._prepare_payload which in turn relies on ase.Atoms.write.

https://github.com/aiidalab/aiidalab-widgets-base/blob/df106c5ae09829bfd9040a6d407453ade3797e42/tests/test_viewers.py#L79 https://github.com/aiidalab/aiidalab-widgets-base/blob/df106c5ae09829bfd9040a6d407453ade3797e42/aiidalab_widgets_base/viewers.py#L1093

In #611 I pinned the ase version to unblock CI. We need to verify that the differences are insignificant, and generally verify that the new ASE version did not break anything else that is not covered by tests.