Matthew Evans
Matthew Evans
Unfortunately GSAS-II is basically out of the question until they can release a PyPI version (which has been on the cards for many years, AFAIK). This might be something we...
> I believe pymatgen can do neutrons and X-rays, may be an good solution: [pymatgen.org/pymatgen.analysis.diffraction.html](https://pymatgen.org/pymatgen.analysis.diffraction.html) It does a bit the work (it just gives you peak locations, which we can...
Here's an example of what we could steal from matador without adding any extra deps: https://github.com/ml-evs/matador/blob/master/examples/interactive/pxrd_plotting/pxrd_plotting.ipynb
pre-commit.ci autofix
Superseded by #1163
Hi @SteffenBrinckmann, in general, yes, though probably initially only export. I'm hoping this will be an outcome of the next MADICES for datalab.
- [ ] Specification here: https://github.com/TheELNConsortium/TheELNFileFormat
Thanks @SteffenBrinckmann, we'll have some people looking at this over the next month before MADICES (tracked also at #1332).
see https://github.com/orgs/community/discussions/86715 for more info
will do