SUNCAT-Center / CatLearn / 227

74%

push

travis-ci

Merge update neb (#57)

* Toy model gradient updated (Jupyter Notebook)

* Minor changes. Updated toy models.

* Toy models tested and changed name to CatLearn.

* ML-Min test

* Modified kernels.
Reuse optimized hyperparameters.
Added toy models MLMin.

* ML_NEB kernel changed (including scaling).

* Changed label

* Back to the original NEB

* Changed maximum number of steps MLNEB

* (ML-NEB) Clean up and modified interpolation and restart flags.
(ML-NEB) The user can feed a path in "interpolation" (ASE trajectory file or list of Atoms).
(ML-NEB) The user can feed previous calculated structure in "prev_calculations".
Clean up convergence and io.
Added new tutorials for ML-Min (GPAW).

* Added constraints.

* Clean up. Min feval before hyperopt set to 5.

* ML-Dimer class added.
Added toy models for dimer.

* Fixed MLMin and MLDimer trajectory writer.
New toy model added.

* Added early stopping wrt uncertainty for the ML Dimer method.
Added new toy model heptamer island.

* Improved performance optimizers (finite difference forces).
ML-Dimer parameters changed.
Modified toy models.
General cleaning.

* ML-NEB output.
Version update.
Clean up.

81 of 81 new or added lines in 3 files covered. (100.0%)

5083 of 6604 relevant lines covered (76.97%)

2.31 hits per line