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Check out UnconvergedErrorHandler or NonConvergingErrorHandler for relaxmakers #195

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QuantumChemist opened this issue Nov 5, 2024 · 5 comments
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Check out UnconvergedErrorHandler or NonConvergingErrorHandler for relaxmakers #195

QuantumChemist opened this issue Nov 5, 2024 · 5 comments
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@QuantumChemist
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QuantumChemist commented Nov 5, 2024 •
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As discussed here: #194
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Handlers: https://github.com/materialsproject/atomate2/blob/f11ac3709b69e8ce3fef9bfa22f16857e41f116e/src/atomate2/vasp/run.py#L39

@QuantumChemist QuantumChemist linked a pull request Nov 29, 2024 that will close this issue
Refactoring of the MLIP modules and other non-urgent things #280
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@QuantumChemist QuantumChemist self-assigned this Nov 29, 2024
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Unfortunately, the UnconvergedErrorHandler changes the ALGO settings:
https://github.com/materialsproject/custodian/blob/55e9c10ac951553ad3766570b5868d9f1673fa1c/src/custodian/vasp/handlers.py#L1146

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and NonConvergingErrorHandler changes it, too:
https://github.com/materialsproject/custodian/blob/55e9c10ac951553ad3766570b5868d9f1673fa1c/src/custodian/vasp/handlers.py#L1596

so I would close this issue for now

@QuantumChemist QuantumChemist closed this as not planned Won't fix, can't repro, duplicate, stale Dec 5, 2024
@QuantumChemist QuantumChemist removed a link to a pull request Dec 5, 2024
Refactoring of the MLIP modules and other non-urgent things #280
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JaGeo commented Dec 5, 2024

I think we need to write our own handlers and think about it very carefully.

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yes, I agree. I will add it to the issues 😃

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