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Add neb task #38

Merged
merged 7 commits into from
Dec 25, 2024
Merged

Add neb task #38

merged 7 commits into from
Dec 25, 2024

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chiang-yuan
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This module has been modified from MatCalc.

Climbing image NEB (CI-NEB) is default and the BFGS optimizer is used as default optimizer.

A convenient function run_from_end_points that uses interpolate method implemented in pymatgen structure is implemented. This is found a more robust initialization compared with ASE NEB interpolate.

@chiang-yuan chiang-yuan merged commit e59bc30 into main Dec 25, 2024
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