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Merge pull request #365 from jungsdao/main
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optimizer as an argument for optimize
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small bug in md calling _get_temperature
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small bug in md calling _get_temperature
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Flush stdout after printing mace fitting command
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Update expected number of pass/fail/etc in complete_pytest.tin
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make wfl pool autoparallelization torch GPU ID aware
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Cleaner use of 'converged = opt.run()' in optimize and neb
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