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MEnum for MolecularHamiltonianContributions
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@EBB2675
EBB2675 committed Nov 21, 2024
1 parent c5141ab commit 23d7615
Showing 1 changed file with 13 additions and 3 deletions.
16 changes: 13 additions & 3 deletions src/nomad_simulations/schema_packages/model_method.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1223,12 +1223,22 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
super().normalize(archive, logger)


class MolecularHamiltonianSubTerms(BaseModelMethod):
class MolecularHamiltonianContributions(BaseModelMethod):
type = Quantity(
type=MEnum('coulomb', 'exchange'),
type=MEnum(
'coulomb',
'exchange',
'spin_orbit_coupling',
'scalar_relativistic',
'ri_approximation',
'cosx_approximation',
'density_fitting',
'local_correlation',
'explicit_correlation',
), # TODO: expand this
description="""
TODO: Name is only a placeholder.
Typical sub-terms of the molecular hamiltonian.
Relativistic effects, SOC, .....
""",
)

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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.py2552989%8–9, 122–133, 172–185, 252–256, 484–488, 510–511, 555–558, 677, 708, 710
   general.py89891%4–7, 121, 185, 295–296, 306
   model_method.py2737971%10–12, 171–174, 177–184, 276–277, 297, 318–339, 355–381, 384–401, 587, 780, 791, 833–840, 878, 897, 977, 1034, 1109, 1223, 1246
   model_system.py3483789%45–51, 235, 254, 258, 261, 264, 290, 376–377, 454–455, 472–473, 686–689, 736–743, 917–918, 1140–1144, 1150–1151, 1159–1160, 1165, 1188
   numerical_settings.py2786776%12–14, 204–210, 280, 282–283, 286–289, 293–294, 301–304, 313–316, 320–323, 325–328, 333–336, 342–345, 532–559, 634, 669–672, 696, 699, 744, 746–749, 753, 757, 804, 808–829, 884–885, 952, 974
   outputs.py1201092%9–10, 252–255, 295–298, 323, 325, 362, 381
   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.py1232580%9–11, 232–265, 278, 285, 321–322, 325, 372–373, 378
   energies.py42979%7–9, 36, 57, 82, 103, 119, 134
   fermi_surface.py17476%7–9, 40
   forces.py22673%7–9, 36, 56, 79
   greens_function.py991387%7–9, 210–211, 214, 235–236, 239, 260–261, 264, 400
   hopping_matrix.py29583%7–9, 58, 94
   permittivity.py48883%7–9, 97–105
   spectral_profile.py26012851%9–11, 57–60, 95–98, 199–300, 356–368, 393–396, 416, 421–424, 466–502, 526, 573–576, 592–593, 598–604
   thermodynamics.py752764%7–9, 35, 56, 72, 81, 90, 101, 110, 137, 147, 157, 172–174, 177, 193, 213–215, 218, 234, 254–256, 259
src/nomad_simulations/schema_packages/utils
   utils.py791680%8–11, 65–74, 83–84, 89, 92, 169–170
TOTAL262752280% 

Tests Skipped Failures Errors Time
423 0 💤 0 ❌ 0 🔥 6.085s ⏱️

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