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ndaelman committed Jan 24, 2025
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Expand Up @@ -204,6 +204,7 @@ class AtomCenteredBasisSet(BasisSetComponent):
sub_section=AtomCenteredFunction.m_def, repeats=True
) # TODO change name


class APWBaseOrbital(ArchiveSection):
"""
Abstract base section for (S)(L)APW and local orbital component wavefunctions.
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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.py1902189%13–15, 201–204, 228, 283–284, 352–353, 355, 537, 549–550, 611–615, 630–634, 641
   basis_set.py2382789%8–9, 122–133, 172–185, 385–389, 411–412, 456–459, 578, 609, 611
   general.py85693%4–7, 289–290, 300
   model_method.py2517271%10–12, 162–165, 168–175, 267–268, 288, 309–330, 346–372, 375–392, 578, 771, 782, 824–831
   model_system.py3463789%45–51, 235, 254, 258, 261, 264, 290, 376–377, 451–452, 469–470, 683–686, 733–740, 914–915, 1137–1141, 1147–1148, 1156–1157, 1162, 1185
   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.py118992%9–10, 252–255, 295–298, 323, 325, 378
   physical_property.py102793%20–22, 202, 331–333
   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
TOTAL249147181% 

Tests Skipped Failures Errors Time
402 0 💤 0 ❌ 0 🔥 6.827s ⏱️

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