Relax the positions in QHA workflow#158
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shyuep merged 1 commit intomaterialyzeai:mainfrom Mar 6, 2026
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Thanks! |
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@shyuep, please also review to make sure I have not made a logical error here. |
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No problem! (I think this is the right way to go but could use a sanity check.) |
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This is a follow-up to materialyzeai#158 to ensure that the `fmax` and `optimizer` are consistent between the different relaxations in the `QHACalc`. Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
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To the best of my understanding, the
QHACalcis not currently relaxing the atomic positions (at fixed cell volume) for each scaled structure, which would be a problem. I have fixed that. Closes #157.