CatLearn

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Catlearn MLNEB() initializes without assigning the correct calculator to the images of is_endpoint, fs_endpoint

2

It seems that right now, when you create a mlneb object, it doesnt assign the calculator of the images to be the calculator passed in the ase_calc variable. On my...

ssyrnyk

Makes it compatible with ase 3.22 Parprint in the MLMin tutorial

vladislavivanistsev

In Ase 3.22, get_number_of_atoms() is deprecated. It is suggested, "if your atoms are distributed, use (and see) get_global_number_of_atoms()."

vladislavivanistsev

Convergence issue of ML-NEB with newer ASE

3

There seem to be again issues with ML-NEB convergence and the newer ASE 3.20 version.

schumannj

Hi all, I have noticed that CatLearn includes both energy and forces in the training of a Gaussian process model, but only predicts energy from the GP model. The predicted...

zyt0y

Bug Fix for ASE 3.19.1

2

The ASE 3.19.1 MDMin Object needs self.nsteps reset so that the ml_opt object can do the optimization

vieri2006

Mlmin fix

2

I removed the indentation on line 300 or else the mlmin wont train a new point if the mlmin is stuck

vieri2006

MLMIN bug with ASE 3.19

3

There is a major bug in MLMIN when used with ASE 3.19. It behaves like previous NEB bug (if im not mistaken) The bug is: the iteration of geo_opt using...

vieri2006

conda-forge package

8

I started building a conda-forge package: https://github.com/conda-forge/catlearn-feedstock And I was wondering if catlearn/api/magpie can be compiled from code as well, or maybe distributed as a separate package.

jan-janssen

Predicting mean and covariance on a test set, X_test, scale N**2, because we are constructing K(X_test, X_test). In case X_test is large, we would prefer to not calculate the covariance...

mhangaard