Adding Abinit magmoms from netCDF files to Structure.site_properties #3936
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gbrunin
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gbrunin
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This is ready to be reviewed. I don't know why ruff is failing, I did not make changes in io.vasp, io.aims and analysis. |
janosh
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Jul 24, 2024
janosh
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Jul 26, 2024
tests/files/io/abinit/28ni.paw
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wow, the GSR files compressed to much smaller than expected. can we compress this file as well? sorry, should have mentioned this file in the first review
janosh
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Summary
In recent developments in Abinit, the variables
intgdenandratsphhave been added in the netCDF output files. These correspond to the computed integrated density around atoms and the integration radii. The former can be interpreted as the local magnetic moment on each atom. Since this is a useful quantity for, e.g., CHGNet model training, I have added them assite_propertiesof theStructurethat is extracted from the netCDF file. Ifintgdenis not found in the .nc file, nothing is added.While testing with abipy, I also found that recent commits in io.abinit.pseudos were backward incompatible for PAW pseudopotentials. I reverted the changes and added a test.
Tagging @gmatteo to check this.