added test suite, and implemented for bond potentials

nomad-coe · Sep 19, 2024 · dd56f06 · dd56f06 · github-actions · Sep 19, 2024
1 parent 68a4db0
commit dd56f06
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Showing 2 changed files with 309 additions and 236 deletions.
diff --git a/src/nomad_simulations/schema_packages/force_field.py b/src/nomad_simulations/schema_packages/force_field.py
@@ -203,8 +203,7 @@ class HarmonicBond(BondPotential):
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
-        if not self.name:
-            self.name = 'HarmonicBond'
+        self.name = 'HarmonicBond'
         if not self.functional_form:
             self.functional_form = 'harmonic'
         elif self.functional_form != 'harmonic':
@@ -230,8 +229,7 @@ class CubicBond(BondPotential):
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
-        if not self.name:
-            self.name = 'CubicBond'
+        self.name = 'CubicBond'
         if not self.functional_form:
             self.functional_form = 'cubic'
         elif self.functional_form != 'cubic':
@@ -266,8 +264,7 @@ class MorseBond(BondPotential):
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
-        if not self.name:
-            self.name = 'MorseBond'
+        self.name = 'MorseBond'
         if not self.functional_form:
             self.functional_form = 'morse'
         elif self.functional_form != 'morse':
@@ -297,8 +294,7 @@ class FeneBond(BondPotential):
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
-        if not self.name:
-            self.name = 'FeneBond'
+        self.name = 'FeneBond'
         if not self.functional_form:
             self.functional_form = 'fene'
         elif self.functional_form != 'fene':
@@ -341,8 +337,7 @@ class TabulatedBond(BondPotential):
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
-        if not self.name:
-            self.name = 'TabulatedBond'
+        self.name = 'TabulatedBond'
         if not self.functional_form:
             self.functional_form = 'tabulated'
         elif self.functional_form != 'tabulated':
@@ -386,8 +381,7 @@ class AnglePotential(Potential):
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
-        if not self.name:
-            self.name = 'AnglePotential'
+        self.name = 'AnglePotential'
         if not self.type:
             self.type = 'angle'
         elif self.type != 'angle':
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	130	39	70%	132, 138, 186–187, 191, 209–210, 235–236, 270–271, 275–276, 300–301, 338–353, 382–394, 558–560
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	2628	536	80%