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@leojbeck
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@leojbeck leojbeck commented Aug 1, 2025

Goals:

  • Editing parser regex to work on a few more version formats and thermodynamic data formats (both from log file)
  • Extend to atom style for the dump files
  • Fix pbc_cell logic to allow for triclinic cells

To Dos:

  • Clean comments and print statements
  • Fix ruff formatting errors
  • Fix tests
  • Get review and address comments
  • [ ]

@JFRudzinski
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@leojbeck I fixed the ruff errors for you, they had nothing to do with your code, just some new rules from ruff affecting old code

@JFRudzinski
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@ladinesa can you identify the source of these errors?

I reproduce locally with 1. this branch, 2. this branch rebased to develop...but if I just checkout develop I don't have these errors. And I can't see anything relevant that is changed in this PR 🤔

@ladinesa
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The module-level import for MatchingParserInterface broke this, It will lead to cyclic import, pushed fix now.

leojbeck and others added 4 commits August 25, 2025 13:29
* Upgrade ase

* Update asap traj files

* Linting fix

* Update gh action

* Use ase 3.22

* Write asap traj in ase==3.25 and skip tests

* Fix commit

* Add condition to run test

* Fix commit

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Co-authored-by: Alvin Noe Ladines <ladinesalvinnoe@gmail.com>
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5 participants