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Add batch relaxation script #73

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merged 7 commits into from
Jan 5, 2025
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ClaudioZeni
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This PR adds a function to run batch relaxation on a list of ASE Atoms objects.
The batch relaxer shares SUPPORTED_OPTIMIZERS and SUPPORTED_FILTERS with the Relaxer class, but implements its own dummy ASE Calculator in order to run batch relaxation without iteration.

@ClaudioZeni ClaudioZeni self-assigned this Dec 31, 2024
@ClaudioZeni ClaudioZeni added the enhancement New feature or request label Dec 31, 2024
@yanghan234 yanghan234 merged commit a81944c into main Jan 5, 2025
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4 participants