Fix for input units None and incorrect units for density

mala-project · Oct 24, 2024 · 063c01d · 063c01d
1 parent 055b5aa
commit 063c01d
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Showing 2 changed files with 8 additions and 2 deletions.
diff --git a/mala/targets/density.py b/mala/targets/density.py
@@ -404,9 +404,12 @@ def read_from_cube(self, path, units="1/Bohr^3", **kwargs):
             Units the density is saved in. Usually none.
         """
         printout("Reading density from .cube file ", path, min_verbosity=0)
-        if units != "1/(Ry*Bohr^3)":
+        # automatically convert units if they are None since cube files take atomic units
+        if units is None:
+            units="1/Bohr^3"
+        if units != "1/Bohr^3":
             printout(
-                "The expected units for the LDOS from cube files are 1/(Ry*Bohr^3)\n"
+                "The expected units for the density from cube files are 1/Bohr^3\n"
                 f"Proceeding with specified units of {units}\n"
                 "We recommend to check and change the requested units"
             )

diff --git a/mala/targets/ldos.py b/mala/targets/ldos.py
@@ -495,6 +495,9 @@ def read_from_cube(
         # tmp.pp003ELEMENT_ldos.cube
         # ...
         # tmp.pp100ELEMENT_ldos.cube
+        # automatically convert units if they are None since cube files take atomic units
+        if units is None:
+            units = "1/(Ry*Bohr^3)"
         if units != "1/(Ry*Bohr^3)":
             printout(
                 "The expected units for the LDOS from cube files are 1/(Ry*Bohr^3)\n"