Online interactive XRD calculator

qzhu2017 / XRD

X-ray diffraction calculations

MIT License

7 stars 6 forks source link

Closed qzhu2017 closed 4 years ago

qzhu2017 commented 4 years ago

something todo.

qzhu2017 commented 4 years ago

@sayred1 @sabaronett

I just added a sample script to make the interactive plot for PXRD. This should serve as a basis for our further web project.

qzhu2017 commented 4 years ago

@sayred1 @sabaronett Have you guys discussed about this project? When will you start to work on it?

sabaronett commented 4 years ago

@qzhu2017 Yeah, I met with Dean yesterday and discussed my first steps with Flask development. I plan to start work by this weekend.

sayred1 commented 4 years ago

@sabaronett on my branch there are many more .cif files you can test https://github.com/qzhu2017/XRD/tree/dean/data. I've also uploaded a demo-profiling script.

qzhu2017 commented 4 years ago

@sabaronett I just tried the recent commit.

I suggest the following improvements

Add a few new menus:
- FWHM
- Profiling functions (this is a drop down menu)
after I upload the cif structure and enter the parameters, it does show the interactive structure. However, I am asked to re-upload the structure if I want to recompute the PXRD with the modified parameters (e.g., wavelength)

sayred1 commented 4 years ago

@sabaronett would you still like me to put together a logic tree for profiling or is the jupyter notebook sufficient?

sabaronett commented 4 years ago

@qzhu2017

@sayred1 That should be good for now. I'll let you know if I end up having any questions, something's not clear, or I need any more information.

Created #21 to track more specific goals for VXRD.