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Ran 05 Feb 2019 12:00AM UTC

Files 90

Run time 25min

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Committed 04 Feb 2019 11:48PM UTC coverage: 74.927% (-2.0%) from 76.932%

Job # 257.2

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push

travis-ci

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web-flow

Commit Message

Merge mlneb mlmin (#66)

* Toy model gradient updated (Jupyter Notebook)

* Minor changes. Updated toy models.

* Toy models tested and changed name to CatLearn.

* Ml min and ml neb update merge (#1)

- Updated ML-NEB. Algorithm robustness improved. The user can feed an initial NEB path as a list of Atoms or trajectory file in the "interpolation" flag. 
- Added an algorithm for atomic structural optimization (ML-Min).
- Removed dependencies prettytables and pandas in the optimize module.

* Mod. io fixed to avoid Trajectory (use of read instead).

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