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Update README.md
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JFRudzinski authored Feb 20, 2025
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![](https://coveralls.io/repos/github/nomad-coe/nomad-simulations/badge.svg?branch=develop)
![](https://img.shields.io/pypi/v/nomad-simulations)
![](https://img.shields.io/pypi/pyversions/nomad-simulations)
[![DOI](https://zenodo.org/badge/744481756.svg)](https://zenodo.org/doi/10.5281/zenodo.13838811)
[![DOI](https://zenodo.org/badge/744481756.svg)](https://zenodo.org/badge/latestdoi/744481756)



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Coverage

Coverage Report
FileStmtsMissCoverMissing
src/nomad_simulations
   __init__.py4250%3–4
   _version.py11282%5–6
src/nomad_simulations/schema_packages
   __init__.py15287%39–41
   atoms_state.py1892189%12–14, 200–203, 227, 282–283, 350–351, 353, 530, 542–543, 603–607, 622–626, 633
   basis_set.py2372789%8–9, 119–130, 169–182, 382–386, 408–409, 453–456, 575, 606, 608
   general.py84693%4–7, 277–278, 288
   model_method.py2507271%9–11, 155–158, 161–168, 257–258, 278, 299–320, 336–362, 365–382, 567, 760, 771, 813–820
   model_system.py3453789%44–50, 224, 243, 247, 250, 253, 279, 365–366, 440–441, 458–459, 671–674, 721–728, 902–903, 1122–1126, 1132–1133, 1141–1142, 1147, 1170
   numerical_settings.py2556076%12–14, 214, 216–217, 220–223, 227–228, 235–238, 247–250, 254–257, 259–262, 267–270, 276–279, 466–493, 568, 603–606, 630, 633, 678, 680–683, 687, 691, 738, 742–763, 818–819
   outputs.py117992%8–9, 249–252, 292–295, 320, 322, 375
   physical_property.py101793%19–21, 201, 329–331
   variables.py861286%8–10, 98, 121, 145, 167, 189, 211, 233, 256, 276
src/nomad_simulations/schema_packages/properties
   band_gap.py51590%8–10, 135–136
   band_structure.py1172380%9–11, 229–262, 275, 282, 318–319, 366–367
   energies.py30390%7–9
   fermi_surface.py17476%7–9, 40
   forces.py16381%7–9
   greens_function.py931089%7–9, 210–211, 232–233, 254–255, 391
   hopping_matrix.py25388%7–9
   permittivity.py48883%7–9, 97–105
   spectral_profile.py25812751%9–11, 57–60, 95–98, 199–300, 356–368, 393–396, 416, 421–424, 466–502, 570–573, 589–590, 595–601
   thermodynamics.py451273%7–9, 142–144, 177–179, 212–214
src/nomad_simulations/schema_packages/utils
   utils.py791680%8–11, 65–74, 83–84, 89, 92, 169–170
TOTAL248447181% 

Tests Skipped Failures Errors Time
402 0 💤 0 ❌ 0 🔥 6.537s ⏱️

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