Merge pull request #2525 from jmmshn/main

volumetric list -> array

CHANGES.rst

@@ -17,9 +17,9 @@ v2022.5.17
 ----------
 * PR #2518 from @JaGeo. Fixed wrong line in ICOHPLIST.lobster being read to assess whether orbitalwise interactions are included in these files.
 * PR #2520 from @arosen93. Adds a new property to the `PointGroupAnalyzer`: the rotational symmetry number.
-* PR #2522 from @jmmshn. Fixes PD JSON serialization. 
+* PR #2522 from @jmmshn. Fixes PD JSON serialization.
 * PR #2514 from @qianchenqc. Replaced the IALGO tag with ALGO as recommended in the vasp documentation https://www.vasp.at/wiki/index.php/IALGO.
-* PR #2404 from @nheinsdorf. Added a method that gets all the neighbors up a maximum distance for a Structure, and groups these 'bonds' according to their symmetry. 
+* PR #2404 from @nheinsdorf. Added a method that gets all the neighbors up a maximum distance for a Structure, and groups these 'bonds' according to their symmetry.
 * PR #2509 from @jacksund Fix NMR Set.
 
 v2022.4.26

pymatgen/io/vasp/outputs.py

@@ -3493,7 +3493,8 @@ def __init__(self, structure, data, distance_matrix=None, data_aug=None):
 
         Args:
             structure: Structure associated with the volumetric data
-            data: Actual volumetric data.
+            data: Actual volumetric data. If the data is provided as in list format,
+                it will be converted into an np.array automatically
             data_aug: Any extra information associated with volumetric data
                 (typically augmentation charges)
             distance_matrix: A pre-computed distance matrix if available.
@@ -3503,8 +3504,9 @@ def __init__(self, structure, data, distance_matrix=None, data_aug=None):
         self.structure = structure
         self.is_spin_polarized = len(data) >= 2
         self.is_soc = len(data) >= 4
-        self.dim = data["total"].shape
-        self.data = data
+        # convert data to numpy arrays incase they were jsanitized as lists
+        self.data = {k: np.array(v) for k, v in data.items()}
+        self.dim = self.data["total"].shape
         self.data_aug = data_aug if data_aug else {}
         self.ngridpts = self.dim[0] * self.dim[1] * self.dim[2]
         # lazy init the spin data since this is not always needed.

requirements.txt

@@ -15,4 +15,4 @@ beautifulsoup4==4.10.0
 uncertainties==3.1.6
 Cython==0.29.28
 pybtex==0.24.0
-tqdm==4.64.0
+tqdm==4.64.0