FAIRmat-NFDI / nomad-simulations / 27266623003
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coverage: 85.827% (+0.2%) from 85.64%
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MO coefficients as `HDF5Dataset` (#364)

* a draft implementation of molecular orbital coeffs as HDF5

* add benchmark script

* benchmarks

* add shape valdation, and consistency checks

* fix mypy

* cleanup

* fix normalization

* rm formatting

* fix formatting

113 of 116 new or added lines in 2 files covered. (97.41%)

9707 of 11310 relevant lines covered (85.83%)

1.72 hits per line

Uncovered Changes

Lines Coverage ∆ File
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92.98
 25.24% src/nomad_simulations/schema_packages/properties/molecular_orbitals.py
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98.84
 tests/properties/test_molecular_orbitals.py
Jobs
ID Job ID Ran Files Coverage
1 27266623003.1 132
85.83
 GitHub Action Run
2 27266623003.2 132
85.83
 GitHub Action Run
Source Files on build 27266623003