Clean up the repo after ***

qzhu2017 commented 4 years ago

Need to clean up the files after

XRD profile with proper fwhm
Interactive XRD plot

qzhu2017 commented 4 years ago

I just made some commits to reorganize the code. Now, the xrd code should be available via python setup.py install After the code is done, I suggest the following layout.

flask
notebooks
dataset
pyxtal_xrd
├── __init__.py
├── XRD.py
├── database
├── similarity.py
│   ├── atomic_scattering_params.json
│   └── element.py
└── version.py

@sayred1 I have greatly simplified the XRD code. Also, I suggest a separate class to handle the profile function in XRD. The current code is a bit messy.

@sabaronett For flask, it would be good if you can move all relevant files to a separate folder later.

sabaronett commented 4 years ago

@qzhu2017, sounds good. I'll add that to my task list.

sayred1 commented 4 years ago

@qzhu2017 Stan and I have completed cleaning up the repo, let us know what you think.

I may not have much time to work tomorrow since I have 2 assignments due on Sunday, and some reading to do. I plan on finishing these tomorrow, and picking up again on Saturday.

Thanks, On Feb 5, 2020, 08:51 -0800, Stanley A. Baronett notifications@github.com, wrote:

@qzhu2017, sounds good. I'll add that to my task list. — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub, or unsubscribe.

qzhu2017 commented 4 years ago

@sayred1 Did you complete the profile function?

sayred1 commented 4 years ago

@qzhu2017 yes: https://github.com/qzhu2017/XRD/blob/master/pyxtal_xrd/profile.py.

If you want to test the profiling/similarity of validation set, just run python -m scripts.checkStructures.py in the top directory.

I plan on doing most of the coding, particularly the bayesian optimization, in the scripts folder.

qzhu2017 commented 4 years ago

@sayred1

It shows that the last update is from me 2 days ago.

Please be more organized. Also, sometimes I still saw you upload some pycache files.

sayred1 commented 4 years ago

@qzhu2017 this is odd, here is an image of mine:

@sabaronett , your repo has updated to our recent changes, right?

qzhu2017 commented 4 years ago

@sayred1 I don't know what you are doing! https://github.com/qzhu2017/XRD/blob/master/pyxtal_xrd/profile.py This link shows that the most recent update was from me

The screen shot which you showed does not tell anything about the profile.py!

qzhu2017 commented 4 years ago

@qzhu2017 yes: https://github.com/qzhu2017/XRD/blob/master/pyxtal_xrd/profile.py.

If you want to test the profiling/similarity of validation set, just run python -m scripts.checkStructures.py in the top directory.

@sayred1 I tried to to run this. However, I saw a lot of strange plots. What do you want to tell here?

qzhu2017 commented 4 years ago

@sayred1 You messed up the XRD.py after merge. Please be aware what you are doing!

qzhu2017 / XRD

Clean up the repo after *** #14