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Add subroutine_name_internal quantity
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ndaelman committed Sep 6, 2024
1 parent e49c438 commit 2ded29c
Showing 1 changed file with 12 additions and 0 deletions.
12 changes: 12 additions & 0 deletions src/nomad_simulations/schema_packages/general.py
Original file line number Diff line number Diff line change
Expand Up @@ -116,6 +116,18 @@ class Program(Entity):
a_eln=ELNAnnotation(component='StringEditQuantity'),
)

subroutine_name_internal = Quantity(
type=str,
description="""
Specifies the name of the subroutine of the program at large.
This only applies when the routine produced (almost) all of the output,
so the naming is representative. This naming is mostly meant for users
who are familiar with the program's structure.
""",
a_eln=ELNAnnotation(component='StringEditQuantity'),
)


compilation_host = Quantity(
type=str,
description="""
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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__.py14286%53–55
   atoms_state.py1902189%31–33, 219–222, 246, 301–302, 370–371, 373, 555, 567–568, 629–633, 648–652, 659
   basis_set.py2402888%8–9, 122–133, 172–185, 208, 391–395, 417–418, 462–465, 584, 615, 617
   general.py89891%22–25, 140, 204, 314–315, 325
   model_method.py2657771%28–30, 189–192, 195–202, 294–295, 315, 336–355, 371–397, 400–417, 771, 782, 824–831, 869, 888, 968, 1025, 1100, 1214
   model_system.py2612292%43–45, 520–523, 570–577, 751–752, 973–977, 983–984, 992–993, 998, 1021
   numerical_settings.py2596176%30–32, 235, 237–238, 241–244, 248–249, 256–259, 268–271, 275–278, 280–283, 288–291, 297–300, 487–514, 589, 624–627, 651, 654, 699, 701–704, 708, 712, 759, 763–784, 839–840, 907
   outputs.py1201092%27–28, 270–273, 313–316, 341, 343, 380, 399
   physical_property.py102793%38–40, 220, 349–351
   variables.py861286%26–28, 116, 139, 163, 185, 207, 229, 251, 274, 294
src/nomad_simulations/schema_packages/properties
   band_gap.py51590%26–28, 153–154
   band_structure.py1232580%27–29, 250–283, 296, 303, 339–340, 343, 390–391, 396
   energies.py42979%25–27, 54, 75, 100, 121, 137, 152
   fermi_surface.py17476%25–27, 58
   forces.py22673%26–28, 55, 75, 98
   greens_function.py991387%25–27, 228–229, 232, 253–254, 257, 278–279, 282, 418
   hopping_matrix.py29583%25–27, 76, 112
   permittivity.py48883%25–27, 115–123
   spectral_profile.py26012851%27–29, 75–78, 113–116, 217–318, 374–386, 411–414, 434, 439–442, 484–520, 544, 591–594, 610–611, 616–622
   thermodynamics.py752764%25–27, 53, 74, 90, 99, 108, 119, 128, 155, 165, 175, 190–192, 195, 211, 231–233, 236, 252, 272–274, 277
src/nomad_simulations/schema_packages/utils
   utils.py681479%26–29, 79–88, 97–98, 103, 106
TOTAL248649680% 

Tests Skipped Failures Errors Time
382 0 💤 0 ❌ 0 🔥 3.599s ⏱️

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