Merge pull request #126 from Exabyte-io/feat/SOF-6640-1

feat/SOF-6640-1

.pre-commit-config.yaml

@@ -0,0 +1,7 @@
+repos:
+  - repo: https://github.com/Exabyte-io/pre-commit-hooks
+    rev: 2023.6.13
+    hooks:
+      - id: ruff
+      - id: black
+      - id: pydocstyle

express/parsers/apps/espresso/formats/txt.py

@@ -661,8 +661,8 @@ def phonon_frequencies(self, modes_file):
         """
         with open(modes_file, 'r') as f:
             text = f.read()
-        qpoints = np.array(re.compile(settings.REGEX["qpoints"]["regex"]).findall(text), dtype=np.float)
-        frequencies = np.array(re.compile(settings.REGEX["phonon_frequencies"]["regex"]).findall(text), dtype=np.float)
+        qpoints = np.array(re.compile(settings.REGEX["qpoints"]["regex"]).findall(text), dtype=np.float32)
+        frequencies = np.array(re.compile(settings.REGEX["phonon_frequencies"]["regex"]).findall(text), dtype=np.float32)
         frequencies = np.transpose(frequencies.reshape(qpoints.shape[0], frequencies.shape[0] // qpoints.shape[0]))
         return qpoints, frequencies
 

express/parsers/apps/espresso/formats/xml.py

@@ -199,7 +199,7 @@ def final_basis(self):
                 })
                 coordinates.append({
                     'id': int(atom.tag[5:]),
-                    'value': (Constant.BOHR * np.array(atom.attrib.get("tau").split()).astype(np.float)).tolist()
+                    'value': (Constant.BOHR * np.array(atom.attrib.get("tau").split()).astype(np.float32)).tolist()
                 })
 
         return {

express/parsers/apps/vasp/formats/xml.py

@@ -347,7 +347,7 @@ def _parse_varray(self, varray):
             ndarray: a matrix containing all the values found in the varray.
         """
         return np.array([v.text.split() for v in varray.findall('v')],
-                        dtype=np.float) if varray is not None else np.array([])
+                        dtype=np.float32) if varray is not None else np.array([])
 
     def stress_tensor(self):
         """