18279639165
82%

Ran 06 Oct 2025 11:41AM UTC

Jobs 3

Files 88

Run time 1min

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Committed 06 Oct 2025 11:39AM UTC coverage: 90.852% (+0.2%) from 90.657%

Build # 18279639165

Build Type

push

github

Committed by

web-flow

Commit Message

atom centered basis set and related metadata definitions (#259)

* migrate atom centered basis set to this branch

* add tests, finalize AtomCenteredFunction and basis set

* remove padding and truncation logic

* fix according to reviews

* fix AttributeError in AtomCenteredFunction

* simplify handling combined shells

* remove getattr and hasattr

* remove excessively detailed primitive_normalization quantity

* avoid second-guessing ECP family name

* docstring modifications according to reviews

* rename quantities

* add basis set naming convention policy to docstring

* rename quantity

* elaborate primitives

* elaborate AO normalization

* fix tests

Run Details

200 of 207 new or added lines in 2 files covered. (96.62%)

6078 of 6690 relevant lines covered (90.85%)

2.73 hits per line

New Missed Lines in Diff

Lines	Coverage	∆	File
7	90.4	1.09%	src/nomad_simulations/schema_packages/basis_set.py

Jobs

ID	Job ID	Ran	Files	Coverage
1	18279639165.1	06 Oct 2025 11:41AM UTC	88	90.85	GitHub Action Run
2	18279639165.2	06 Oct 2025 11:41AM UTC	88	90.85	GitHub Action Run
3	18279639165.3	06 Oct 2025 11:42AM UTC	88	90.85	GitHub Action Run

nomad-coe / nomad-simulations / 18279639165
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nomad-coe / nomad-simulations / 18279639165 82%

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nomad-coe / nomad-simulations / 18279639165
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