Update phonon.py

Add code comments with links to show where the units are documented originally. Signed-off-by: Runze Liu <[email protected]>
materialsvirtuallab · Jan 25, 2024 · 78516e5 · 78516e5
1 parent e9993fd
commit 78516e5
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/matcalc/phonon.py b/matcalc/phonon.py
@@ -56,7 +56,10 @@ def __init__(
 
     def calc(self, structure: Structure) -> dict:
         """
-        Calculates thermal properties of Pymatgen structure with phonopy.
+        Calculates thermal properties of Pymatgen structure with phonopy. 
+        The units are documented in phonopy, See phonopy.Phonopy.run_thermal_properties() (https://github.com/phonopy/phonopy/blob/develop/phonopy/api_phonopy.py#L2591)
+        → phonopy.phonon.thermal_properties.ThermalProperties.run() (https://github.com/phonopy/phonopy/blob/develop/phonopy/phonon/thermal_properties.py#L498)
+        → phonopy.phonon.thermal_properties.ThermalPropertiesBase.run_free_energy(), run_entropy(), run_heat_capacity() (https://github.com/phonopy/phonopy/blob/develop/phonopy/phonon/thermal_properties.py#L217, #L233, #L225)
 
         Args:
             structure: Pymatgen structure.