Update aiida-qe plugin to ~=4.4 (#142)

Co-authored-by: Carlo Antonio Pignedoli <c.pignedoli@gmail.com>
nanotech-empa · Oct 4, 2023 · 7f6c377 · 7f6c377
1 parent feac652
commit 7f6c377
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Showing 2 changed files with 3 additions and 4 deletions.
diff --git a/aiida_nanotech_empa/parsers/pp_parser.py b/aiida_nanotech_empa/parsers/pp_parser.py
@@ -15,7 +15,8 @@ class PpParser(BasePpParser):
     :param data_file_str: the data file read in as a single string
     """
 
-    def parse_gaussian(self, data_file_str):
+    @staticmethod
+    def parse_gaussian(data_file_str, data_units):
         with io.StringIO(data_file_str) as data_file_handle:
             cube = Cube.from_file_handle(data_file_handle)
 
@@ -27,8 +28,6 @@ def parse_gaussian(self, data_file_str):
         voxel_array = cube.cell / np.atleast_2d(cube.data.shape).T
         numbers = cube.ase_atoms.numbers
 
-        data_units = self.units_dict[self.output_parameters["plot_num"]]
-
         arraydata = orm.ArrayData()
         arraydata.set_array("voxel", voxel_array)
         arraydata.set_array("data", cube.data)

diff --git a/pyproject.toml b/pyproject.toml
@@ -24,7 +24,7 @@ classifiers = [
 requires-python = ">=3.8"
 dependencies = [
     "aiida-core~=2.2",
-    "aiida-quantumespresso<4.3",
+    "aiida-quantumespresso~=4.4",
     "aiida-pseudo~=1.0",
     "aiida-cp2k~=2.0",
     "ase~=3.21",