Rename units for clarity

stfc · Jan 14, 2025 · 48e014e · 48e014e
1 parent 154223f
commit 48e014e
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Showing 6 changed files with 29 additions and 26 deletions.
diff --git a/janus_core/calculations/base.py b/janus_core/calculations/base.py
@@ -217,7 +217,9 @@ def __init__(
             self.logger, self.track_carbon, **self.tracker_kwargs
         )
 
-    def _set_units(self, keys: Sequence[str] = ("energy", "forces", "stress")) -> None:
+    def _set_info_units(
+        self, keys: Sequence[str] = ("energy", "forces", "stress")
+    ) -> None:
         """
         Save units to structure info.
 

diff --git a/janus_core/calculations/eos.py b/janus_core/calculations/eos.py
@@ -290,7 +290,7 @@ def run(self) -> EoSResults:
             Dictionary containing equation of state ASE object, and the fitted minimum
             bulk modulus, volume, and energy.
         """
-        self._set_units()
+        self._set_info_units()
 
         if self.minimize:
             if self.logger:

diff --git a/janus_core/calculations/geom_opt.py b/janus_core/calculations/geom_opt.py
@@ -304,7 +304,7 @@ def run(self) -> None:
         if self.tracker:
             self.tracker.start_task("Geometry optimization")
 
-        self._set_units()
+        self._set_info_units()
 
         converged = self.dyn.run(fmax=self.fmax, steps=self.steps)
 

diff --git a/janus_core/calculations/md.py b/janus_core/calculations/md.py
@@ -27,7 +27,8 @@
 import numpy as np
 import yaml
 
-from janus_core.calculations.base import UNITS, BaseCalculation
+from janus_core.calculations.base import UNITS as JANUS_UNITS
+from janus_core.calculations.base import BaseCalculation
 from janus_core.calculations.geom_opt import GeomOpt
 from janus_core.helpers.janus_types import (
     Architectures,
@@ -799,21 +800,21 @@ def unit_info(self) -> dict[str, str]:
         """
         return {
             "Step": None,
-            "Real_Time": UNITS["real_time"],
-            "Time": UNITS["time"],
-            "Epot/N": UNITS["energy"],
-            "EKin/N": UNITS["energy"],
-            "T": UNITS["temperature"],
-            "ETot/N": UNITS["energy"],
-            "Density": UNITS["density"],
-            "Volume": UNITS["volume"],
-            "P": UNITS["pressure"],
-            "Pxx": UNITS["pressure"],
-            "Pyy": UNITS["pressure"],
-            "Pzz": UNITS["pressure"],
-            "Pyz": UNITS["pressure"],
-            "Pxz": UNITS["pressure"],
-            "Pxy": UNITS["pressure"],
+            "Real_Time": JANUS_UNITS["real_time"],
+            "Time": JANUS_UNITS["time"],
+            "Epot/N": JANUS_UNITS["energy"],
+            "EKin/N": JANUS_UNITS["energy"],
+            "T": JANUS_UNITS["temperature"],
+            "ETot/N": JANUS_UNITS["energy"],
+            "Density": JANUS_UNITS["density"],
+            "Volume": JANUS_UNITS["volume"],
+            "P": JANUS_UNITS["pressure"],
+            "Pxx": JANUS_UNITS["pressure"],
+            "Pyy": JANUS_UNITS["pressure"],
+            "Pzz": JANUS_UNITS["pressure"],
+            "Pyz": JANUS_UNITS["pressure"],
+            "Pxz": JANUS_UNITS["pressure"],
+            "Pxy": JANUS_UNITS["pressure"],
         }
 
     @property
@@ -1034,7 +1035,7 @@ def run(self) -> None:
             "density",
             "momenta",
         )
-        self._set_units(unit_keys)
+        self._set_info_units(unit_keys)
 
         if not self.restart:
             if self.minimize:
@@ -1278,8 +1279,8 @@ def unit_info(self) -> dict[str, str]:
             Units attached to statistical properties.
         """
         return super().unit_info | {
-            "Target_P": UNITS["pressure"],
-            "Target_T": UNITS["temperature"],
+            "Target_P": JANUS_UNITS["pressure"],
+            "Target_T": JANUS_UNITS["temperature"],
         }
 
     @property
@@ -1377,7 +1378,7 @@ def unit_info(self) -> dict[str, str]:
         dict[str, str]
             Units attached to statistical properties.
         """
-        return super().unit_info | {"Target_T": UNITS["temperature"]}
+        return super().unit_info | {"Target_T": JANUS_UNITS["temperature"]}
 
     @property
     def default_formats(self) -> dict[str, str]:
@@ -1520,7 +1521,7 @@ def unit_info(self) -> dict[str, str]:
         dict[str, str]
             Units attached to statistical properties.
         """
-        return super().unit_info | {"Target_T": UNITS["temperature"]}
+        return super().unit_info | {"Target_T": JANUS_UNITS["temperature"]}
 
     @property
     def default_formats(self) -> dict[str, str]:

diff --git a/janus_core/calculations/phonons.py b/janus_core/calculations/phonons.py
@@ -435,7 +435,7 @@ def calc_force_constants(
         if self.tracker:
             self.tracker.start_task("Phonon calculation")
 
-        self._set_units()
+        self._set_info_units()
 
         cell = self._ASE_to_PhonopyAtoms(self.struct)
 

diff --git a/janus_core/calculations/single_point.py b/janus_core/calculations/single_point.py
@@ -321,7 +321,7 @@ def run(self) -> CalcResults:
         if self.tracker:
             self.tracker.start_task("Single point")
 
-        self._set_units(self.properties)
+        self._set_info_units(self.properties)
 
         if "energy" in self.properties:
             self.results["energy"] = self._get_potential_energy()