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nomad-coe / nomad-simulations / 10585003652
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DEFAULT BRANCH: develop
Ran 27 Aug 2024 08:02PM UTC
Jobs 1
Files 25
Run time 1min
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27 Aug 2024 08:01PM UTC coverage: 80.04% (+1.1%) from 78.936%
10585003652

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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>

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

1989 of 2485 relevant lines covered (80.04%)

0.8 hits per line

New Missed Lines in Diff

Lines Coverage ∆ File
3
90.91
0.24% src/nomad_simulations/schema_packages/general.py
28
88.33
src/nomad_simulations/schema_packages/basis_set.py
Jobs
ID Job ID Ran Files Coverage
1 10585003652.1 27 Aug 2024 08:02PM UTC 25
80.04
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Source Files on build 10585003652
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  • Changed 3
  • Source Changed 0
  • Coverage Changed 3
Coverage ∆ File Lines Relevant Covered Missed Hits/Line
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