nomad-coe / nomad-simulations / 10585003652

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push

github

101 complete basis set migration (#102)

- Migrate / Add the following basis sets:

  - plane waves (no pseudopotentials)
  - LAPW
  -- revised structure centered on l-channels (similar to Gulans' uploads) 
  -- automatic type detection (new)
  -- scaffhold generator (new)
  - GPW
  - AtomCentered (just placeholder)

- Add testing for all features (new)
- Touch up `Mesh`
- Add normalization flow decorators to `general.py`

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Co-authored-by: ndaelman <ndaelman@physik.hu-berlin.de>
Co-authored-by: nathan <n.daelman@hotmail.com>

228 of 259 new or added lines in 3 files covered. (88.03%)

1989 of 2485 relevant lines covered (80.04%)

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