Kvec talks to isodistort #139
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…s from config_example.py
…ff in self-tests; fix print code that generated a warning
…t issues; fix import of importlib.util; xfer config.py to config.ini automatically
Allow edit of atom frac even if in RB
Remove np.float from saved background files
change to spin RB calc
…tus line to update plot RB selection now puts view point at RB origin not 1st atom.
…e as needed in seq refinement, etc.
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Got the project generated successfully but it seems that the phase in the new generated project file is not changed. Not sure why. will keep working on this. |
…eferences to "vendored" code
Merge remote-tracking branch 'origin/main' into kvec_isodistort_zyp
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I have made changes but was prepared to test them. I think this will now rename the phase properly in the data tree for the created .gpx files. Please let me know if there are any non-obvious bugs that I have created |
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I added in the capability to communicate with the
isodistortserver after the k-vector search in GSAS-II. Once we get the searched k-vector table, we can select either of the k vectors in the table and click on the button to talk toisodistort.Currently, I am only outputting all the CIF files corresponding to all the isotropic subgroups associated with the selected k vector. The next step will be to incorporate those CIF files into independent GSAS-II project file, which I may need help from @briantoby
N.B. For the moment, I am outputting all the CIF files into
os.getpwd(). Not sure whether this is the optimal solution.Also, after the output is done, I am having a message box saying the job is done and include the output path in the message box. However, it seems the path in the message box would be wrapped up and I don't know the way to control the message box window size so that the path can be displayed in a single line.Here is the file that we can use for testing and further development.
Ba6Co6_nuc_refine.gpx.zip