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lines changed Original file line number Diff line number Diff line change @@ -26,7 +26,7 @@ classifiers = [
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]
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requires-python = " >=3.10"
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dependencies = [
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- " ase>=3.25 .0" , # for Atoms object and calculators
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+ " ase>=3.26 .0" , # for Atoms object and calculators
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" custodian>=2025.5.12" , # for automated error corrections
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" emmet-core>=0.84.6" , # for pre-made schemas
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" frozendict>=2.4.6" , # for caching of dictionaries in @lru_cache
Original file line number Diff line number Diff line change @@ -167,7 +167,7 @@ def opt(
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directory = self .directory or final_atoms .calc .directory
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# Check convergence
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- is_converged = dyn .converged ()
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+ is_converged = dyn .converged (dyn . optimizable . get_gradient () )
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if check_convergence and not is_converged :
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msg = f"Optimization did not converge. Refer to { directory } "
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raise RuntimeError (msg )
Original file line number Diff line number Diff line change 1
- ase == 3.25 .0
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+ ase == 3.26 .0
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custodian == 2025.5.12
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emmet-core == 0.84.9
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frozendict == 2.4.6
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