save a few changes

nomad-coe · Sep 24, 2024 · 7647721 · 7647721 · github-actions · Sep 24, 2024
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commit 7647721
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Showing 2 changed files with 9 additions and 6 deletions.
diff --git a/src/nomad_simulations/schema_packages/force_field.py b/src/nomad_simulations/schema_packages/force_field.py
@@ -252,10 +252,10 @@ def normalize(self, archive, logger) -> None:
                     )
                     if np.all([x < tol for x in energies_diff]):
                         print('consistent energies')
-                        # logger.warning(
-                        #     f'Forces were generated from energies in {self.name},'
-                        #     f' but appear to be roughly consistent, with rtol={tol}. '
-                        # )
+                        logger.warning(
+                            f'Forces were generated from energies in {self.name},'
+                            f' but appear to be roughly consistent, with rtol={tol}. '
+                        )
                     else:
                         # logger.warning('inconsistent energies')
                         print('inconsistent energies')
@@ -670,3 +670,4 @@ def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
         self.name = 'ForceField'
+        logger.warning('in force field')
diff --git a/tests/test_force_field.py b/tests/test_force_field.py
@@ -24,7 +24,9 @@
 from nomad_simulations.schema_packages.numerical_settings import ForceCalculations
 
 from nomad.datamodel import EntryArchive
-from structlog.stdlib import BoundLogger
+
+# from structlog.stdlib import BoundLogger
+from . import logger
 from nomad.units import ureg
 
 
@@ -621,7 +623,7 @@ def test_potentials(
     populate_parameters(sec_potential, parameters)
 
     sec_FF.contributions.append(sec_potential)
-    sec_FF.contributions[-1].normalize(EntryArchive, BoundLogger)
+    sec_FF.contributions[-1].normalize(EntryArchive, logger)  # BoundLogger)
 
     potential_dict = sec_FF.contributions[-1].m_to_dict()
     potential_dict = {
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
force_field.py	191	74	61%	135, 141, 191, 200, 214–215, 219, 223–224, 261–270, 273–296, 331–332, 336, 349–355, 375–381, 410–421, 440–446, 505–517, 528–534, 562–564, 670–673
general.py	89	8	91%	22–25, 139, 203, 313–314, 324
model_method.py	266	77	71%	28–30, 198–201, 204–211, 303–304, 324, 345–364, 380–406, 409–426, 780, 791, 833–840, 878, 897, 977, 1034, 1109, 1223
model_system.py	261	22	92%	43–45, 520–523, 570–577, 751–752, 974–978, 984–985, 993–994, 999, 1022
numerical_settings.py	267	62	77%	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, 990
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	25	6	76%	26–28, 62, 82, 105
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	2689	571	79%