Update link (#111)

* Fix typo in `numerical_settings.py` * Update broken link in `libxc_name` --------- Co-authored-by: ndaelman <[email protected]>
nomad-coe · Sep 6, 2024 · 3a5d2c0 · 3a5d2c0 · github-actions · Sep 6, 2024
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diff --git a/src/nomad_simulations/schema_packages/model_method.py b/src/nomad_simulations/schema_packages/model_method.py
@@ -152,8 +152,8 @@ class XCFunctional(ArchiveSection):
         type=str,
         description="""
         Provides the name of one of the exchange or correlation (XC) functional following the libxc
-        convention (see https://www.tddft.org/programs/libxc/).
-        """,
+        convention. For the code base containing the conventions, see https://gitlab.com/libxc/libxc.
+        """,  # TODO: step away from the libxc naming convention
         a_eln=ELNAnnotation(component='StringEditQuantity'),
     )
 

diff --git a/src/nomad_simulations/schema_packages/numerical_settings.py b/src/nomad_simulations/schema_packages/numerical_settings.py
@@ -371,7 +371,7 @@ class KMesh(Mesh):
         unit='m',
         description="""
         Amount of sampled k-points per unit reciprocal length along each axis. Contains the least precise density out of all axes.
-        Should only be compared between calulations of similar dimensionality.
+        Should only be compared between calculations of similar dimensionality.
         """,
     )
File	Stmts	Miss	Cover	Missing
src/nomad_simulations
__init__.py	4	2	50%	3–4
_version.py	11	2	82%	5–6
src/nomad_simulations/schema_packages
__init__.py	14	2	86%	53–55
atoms_state.py	190	21	89%	31–33, 219–222, 246, 301–302, 370–371, 373, 555, 567–568, 629–633, 648–652, 659
basis_set.py	240	28	88%	8–9, 122–133, 172–185, 208, 391–395, 417–418, 462–465, 584, 615, 617
general.py	88	8	91%	22–25, 128, 192, 302–303, 313
model_method.py	265	77	71%	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.py	261	22	92%	43–45, 520–523, 570–577, 751–752, 973–977, 983–984, 992–993, 998, 1021
numerical_settings.py	259	61	76%	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.py	120	10	92%	27–28, 270–273, 313–316, 341, 343, 380, 399
physical_property.py	102	7	93%	38–40, 220, 349–351
variables.py	86	12	86%	26–28, 116, 139, 163, 185, 207, 229, 251, 274, 294
src/nomad_simulations/schema_packages/properties
band_gap.py	51	5	90%	26–28, 153–154
band_structure.py	123	25	80%	27–29, 250–283, 296, 303, 339–340, 343, 390–391, 396
energies.py	42	9	79%	25–27, 54, 75, 100, 121, 137, 152
fermi_surface.py	17	4	76%	25–27, 58
forces.py	22	6	73%	26–28, 55, 75, 98
greens_function.py	99	13	87%	25–27, 228–229, 232, 253–254, 257, 278–279, 282, 418
hopping_matrix.py	29	5	83%	25–27, 76, 112
permittivity.py	48	8	83%	25–27, 115–123
spectral_profile.py	260	128	51%	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.py	75	27	64%	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.py	68	14	79%	26–29, 79–88, 97–98, 103, 106
TOTAL	2485	496	80%