Code

NEB update#804

Code

Merged

bennybp merged 12 commits intoMolSSI:mainMolSSI/QCFractal:mainfrom hjnpark:mainhjnpark/QCFractal:mainCopy head branch name to clipboardMar 20, 2024

+148-18

Commits

Commits on Oct 20, 2023

• neb.final_chain is added

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  4619851

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• neb test is updated

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  fb75107

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• SinglepointRecord for the TS Hessian can be request by rec.ts_hessian

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  803cc51

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• _fetch_singlepoints extracts the hessian SP record when ts optimization is requested

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  aecc5b6

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Commits on Mar 8, 2024

• pull from molssi/main, neb record_models.py was modified

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  423e400

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• minor changes for neb

  hjnpark

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  850e60f

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Commits on Mar 11, 2024

• neb test update

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  c69236d

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Commits on Mar 15, 2024

• neb/record_models.py was modified

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  ed422c7

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Commits on Mar 19, 2024

• Update repo for geometric

  bennybp

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  44efb3a

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• Update NEB test data

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  703bf4e

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Commits on Mar 20, 2024

• Increase test iterations for NEB

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  5aad307

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• Update neb record model test

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  5cd910a

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