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

[ssyrnyk]

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]

@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]

Hi Martin, I'm using ase version 3.22.0 Best, Steve

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On Mon, Nov 14, 2022 at 3:00 PM Martin Hangaard Hansen < ***@***.***> wrote: @ssyrnyk <https://github.com/ssyrnyk> thanks for posting. Can you tell me which version of ase you are using? — Reply to this email directly, view it on GitHub <#98 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AEDDVZLGDB55Q6JPTBE7NCLWIKK5LANCNFSM56DTZJEA> . You are receiving this because you were mentioned.Message ID: ***@***.***>