[maurov]

@newville this is my work mainly related to FDMNES I did few months ago for the ASTER'X 2026 school. I think it is safe to merge and release 2026.2.0.

[newville]

looks great. I think this will be very useful.

An example Jupyter notebook, including use of py3Dmol would be great.

Do you think it is worth adding 'run FDMNES and read results' to Larix? Maybe those could be separate functions if the calculation takes more than a few minutes, but still, it might be helpful.

[newville]

@maurov Would you like me to update the date in the CHANGLELOG and push a release?

[maurov]

@newville thanks for merging this

looks great. I think this will be very useful.

An example Jupyter notebook, including use of py3Dmol would be great.

I think this is already shown in the notebook example for FDMNES.

Do you think it is worth adding 'run FDMNES and read results' to Larix? Maybe those could be separate functions if the calculation takes more than a few minutes, but still, it might be helpful.

I am not in favor of adding this to Larch. We have developed a side project, called melezia which is doing the whole workflow of optimizing FDMNES simulations with respect to experimental data. The workflow with respect to Larch and Larixite look like the following:

This project will be public soon.

@maurov Would you like me to update the date in the CHANGLELOG and push a release?

Yes, please, feel free to release 2026.2.0

[newville]

@maurov Thanks. I'm okay with that view. Still it would be nice to get these tools more readily available for users. Would it be reasonable to have the Larch/Larix full installer also install Melezia, maybe "at some point"?

Unfortunately, py3Dmol doesn't seem to work well for me, at least on MacOS.