Merge pull request #145 from Exabyte-io/feature/SOF-7266-1-round-coordinates-update-precision-x2

feature/SOF-7266-1-round-coordinates-update-precision-x2

Author: timurbazhirov

express/parsers/structure.py

@@ -17,10 +17,9 @@
 
 PRECISION_MAP = {
     # decimal places
-    "coordinates_crystal": 6,
-    ## Default values are used for the below
-    # "coordinates_crystal": 4,
-    # "angles": 4,
+    "coordinates_crystal": 9,
+    "coordinates_cartesian": 6,
+    "angles": 4,
 }
 
 
@@ -67,11 +66,12 @@ def lattice_vectors(self):
         Reference:
             func: express.parsers.mixins.ionic.IonicDataMixin.lattice_vectors
         """
+        precision = PRECISION_MAP["coordinates_cartesian"]
         return {
             "vectors": {
-                "a": self._round(self.structure.lattice.matrix.tolist()[0]),
-                "b": self._round(self.structure.lattice.matrix.tolist()[1]),
-                "c": self._round(self.structure.lattice.matrix.tolist()[2]),
+                "a": self._round(self.structure.lattice.matrix.tolist()[0], precision),
+                "b": self._round(self.structure.lattice.matrix.tolist()[1], precision),
+                "c": self._round(self.structure.lattice.matrix.tolist()[2], precision),
                 "alat": 1.0,
             }
         }
@@ -83,14 +83,16 @@ def lattice_bravais(self):
         Reference:
             func: express.parsers.mixins.ionic.IonicDataMixin.lattice_bravais
         """
+        precision_coordinates = PRECISION_MAP["coordinates_cartesian"]
+        precision_angles = PRECISION_MAP["angles"]
         return {
             "type": self._lattice_type(),
-            "a": self._round(self.structure.lattice.a),
-            "b": self._round(self.structure.lattice.b),
-            "c": self._round(self.structure.lattice.c),
-            "alpha": self._round(self.structure.lattice.alpha),
-            "beta": self._round(self.structure.lattice.beta),
-            "gamma": self._round(self.structure.lattice.gamma),
+            "a": self._round(self.structure.lattice.a, precision_coordinates),
+            "b": self._round(self.structure.lattice.b, precision_coordinates),
+            "c": self._round(self.structure.lattice.c, precision_coordinates),
+            "alpha": self._round(self.structure.lattice.alpha, precision_angles),
+            "beta": self._round(self.structure.lattice.beta, precision_angles),
+            "gamma": self._round(self.structure.lattice.gamma, precision_angles),
             "units": {"length": "angstrom", "angle": "degree"},
         }
 

express/properties/non_scalar/bandgaps.py

@@ -4,6 +4,12 @@
 from express.properties.utils import eigenvalues
 from express.properties.non_scalar import NonScalarProperty
 
+PRECISION_MAP = {
+    # decimal places
+    "ibz_kpts": 4,
+    "eigenvalues": 4,
+}
+
 
 class BandGaps(NonScalarProperty):
     """
@@ -96,11 +102,13 @@ def compute_on_mesh(
         # value for shifting back eigenvalues (see also _get_bands_info)
         e_fermi = self.fermi_energy if absolute_eigenvalues else 0
 
+        precision = PRECISION_MAP["ibz_kpts"]
+
         if k_val is not None and k_cond is not None:
             result.update(
                 {
-                    "kpointValence": self._round(self.ibz_k_points[k_val]),
-                    "kpointConduction": self._round(self.ibz_k_points[k_cond]),
+                    "kpointValence": self._round(self.ibz_k_points[k_val], precision),
+                    "kpointConduction": self._round(self.ibz_k_points[k_cond], precision),
                     "eigenvalueValence": ev_k[k_val] + e_fermi,
                     "eigenvalueConduction": ec_k[k_cond] + e_fermi,
                 }
@@ -169,12 +177,13 @@ def _eigenvalues(self) -> list:
         Returns:
              dict
         """
+        precision = PRECISION_MAP["eigenvalues"]
         eigens_at_kpoints = deepcopy(self.eigenvalues_at_kpoints)
         for eigens_at_kpoint in eigens_at_kpoints:
-            eigens_at_kpoint["kpoint"] = self._round(eigens_at_kpoint["kpoint"])
+            eigens_at_kpoint["kpoint"] = self._round(eigens_at_kpoint["kpoint"], precision)
             for eigens_at_spin in eigens_at_kpoint["eigenvalues"]:
-                eigens_at_spin["energies"] = self._round(eigens_at_spin["energies"])
-                eigens_at_spin["occupations"] = self._round(eigens_at_spin["occupations"])
+                eigens_at_spin["energies"] = self._round(eigens_at_spin["energies"], precision)
+                eigens_at_spin["occupations"] = self._round(eigens_at_spin["occupations"], precision)
                 # occupations are empty in case of QE GW, hence sending all values.
                 if len(eigens_at_spin["occupations"]) == 0:
                     continue

express/settings.py

@@ -49,18 +49,10 @@
     "average_potential_profile": {
         "reference": "express.properties.non_scalar.two_dimensional_plot.average_potential_profile.AveragePotentialProfile"  # noqa: E501
     },
-    "dielectric_tensor": {
-        "reference": "express.properties.non_scalar.dielectric_tensor.DielectricTensor"
-    },
-    "hubbard_u": {
-        "reference": "express.properties.non_scalar.hubbard_u.HubbardU"
-    },
-    "hubbard_v": {
-        "reference": "express.properties.non_scalar.hubbard_v.HubbardV"
-    },
-    "hubbard_v_nn": {
-        "reference": "express.properties.non_scalar.hubbard_v_nn.HubbardV_NN"
-    }
+    "dielectric_tensor": {"reference": "express.properties.non_scalar.dielectric_tensor.DielectricTensor"},
+    "hubbard_u": {"reference": "express.properties.non_scalar.hubbard_u.HubbardU"},
+    "hubbard_v": {"reference": "express.properties.non_scalar.hubbard_v.HubbardV"},
+    "hubbard_v_nn": {"reference": "express.properties.non_scalar.hubbard_v_nn.HubbardV_NN"},
 }
 
 CONVERGENCE_PROPERTIES = {
@@ -81,4 +73,5 @@
     "exabyteml": "express.parsers.exabyteml.ExabyteMLParser",
 }
 
-PRECISION = 4
+# Used to round to zero by default
+PRECISION = 9