Quantum-Accelerators / quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
https://quantum-accelerators.github.io/quacc/
BSD 3-Clause "New" or "Revised" License
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Warn users about a future breaking change to `relax_cell` in VASP recipes #2299

Closed Andrew-S-Rosen closed 3 days ago

Andrew-S-Rosen commented 5 days ago

Summary of Changes

As noted in https://github.com/Quantum-Accelerators/quacc/issues/1887, the VASP recipes are the only ones throughout quacc with relax_cell = True by default (namely: relax_job and ase_relax_job). This can lead to unexpected behavior for users that run multiple codes in quacc. To streamline things, eventually we will make relax_cell = False by default. This would be a notable breaking change, so we will not do so for some time. The warning may be perceived as annoying, but it is perhaps worthwhile.

Requirements

Notes

codecov[bot] commented 5 days ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 99.07%. Comparing base (57f859d) to head (43d70fa). Report is 1 commits behind head on main.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #2299 +/- ## ======================================= Coverage 99.07% 99.07% ======================================= Files 82 82 Lines 3445 3450 +5 ======================================= + Hits 3413 3418 +5 Misses 32 32 ```

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