Metal surface reconstuctions benchmark

[Felixrccs]

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Summary

Geometry optimizations of Cu(111)O and Pd/Au(111)C/O/N surface reconstructions and evaluation of surface energy and structural integrity.

Progress

• Calculations
• Analysis
• Application
• Documentation

Testing

Most mace models

New decorators/callbacks

No

[joehart2001]

Hi, ive uploaded the data and made a code suggestion for the s3 bucket download with the path i've uploaded it to + tested it

[Felixrccs]

Thanks I accepted you suggestions. I also cleaned the old files up now. So it should be completely done now. Thanks again

[Felixrccs]

Hi @joehart2001, it seems that the test/suit broke, I don't really understand the error/part where it breaks. Is there anything I can do to fix that?

[joehart2001]

Hi @joehart2001, it seems that the test/suit broke, I don't really understand the error/part where it breaks. Is there anything I can do to fix that?

@ElliottKasoar any ideas?

[ElliottKasoar]

Hi @joehart2001, it seems that the test/suit broke, I don't really understand the error/part where it breaks. Is there anything I can do to fix that?

Hi @Felixrccs, the error isn't from the 'tests', but from the pre-commit, which applies various automated linting/docstring checks to ensure consistency of code. See here for a bit more detail.

If you install this locally and run something along the lines of pre-commit run --all-files it should fix a lot of the formatting issues automatically, and otherwise it's generally quite explicit about what it would like corrected.

[Felixrccs]

Damn the pre-commit is neat. I adapted everything and went over the Docstings as well, now it should pass the test.

Thx for the help