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Ran 27 Aug 2024 08:02PM UTC

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Committed 27 Aug 2024 08:01PM UTC coverage: 80.04% (+1.1%) from 78.936%

Job # 10585003652.1

Build Type

push

github

Committed by

web-flow

Commit Message

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`

---------

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

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nomad-coe / nomad-simulations / 10585003652 / 1
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develop: 82%

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