SUNCAT-Center/CatLearn

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

ssyrnyk opened this issue · 2 comments

ssyrnyk commented

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 machine, I hackily patched this by just putting
for image in is_endpoint:\n image.calc = ase_calc
but IDK if this is a safe way to do it, or if its actually the correct solution.

mhangaard commented

@ssyrnyk thanks for posting. Can you tell me which version of ase you are using? And a minimal example to produce your error would also be helpful.

ssyrnyk commented