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A few fixes to Pylada #63

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A few fixes to Pylada #63

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@ftherrien ftherrien commented Jan 18, 2022

This is just a few tweeks that I have made to pylada in the past year that I forgot to merge.

  1. Fixed the grubber call in neighbors and coordination_shells
  2. Improved primitive, so that it returns an error less often and can handle larger systems in recursive mode
  3. Made it possible to use partial hydrogen e.g. H.75
  4. Fixed the selective dynamics functionality
  5. Fixed the error with nnode that is not an integer

ftherrien added 3 commits May 28, 2025 09:21
@ftherrien
Fixed the call to gruber in neighbors and coordination_shells
dfbaddf 
The second argument to gurber is itermax, not the tolerance. I specifically used the tolerance kwarg instead.
@ftherrien
Added a recursive mode to primitive that can handle much larger struc…
81fc116 
…tures
@ftherrien
Improvements to vasp jobs (re)launching
335bdeb 
1. Added correct handling of partial hydrogen atoms (e.g. H.75)
2. Fixed selective dynamics so that the property is retained when launching a vasp job
3. Fixed the infamous float number of nodes error with an integer division
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