nomad-parser-plugins-workflow 1.1.4__tar.gz → 1.1.5__tar.gz

{nomad_parser_plugins_workflow-1.1.4 → nomad_parser_plugins_workflow-1.1.5}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: nomad-parser-plugins-workflow
-Version: 1.1.4
+Version: 1.1.5
 Summary: Collection of NOMAD parsers for workflow engines.
 Author: The NOMAD Authors
 License: 

{nomad_parser_plugins_workflow-1.1.4 → nomad_parser_plugins_workflow-1.1.5}/nomad_parser_plugins_workflow.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: nomad-parser-plugins-workflow
-Version: 1.1.4
+Version: 1.1.5
 Summary: Collection of NOMAD parsers for workflow engines.
 Author: The NOMAD Authors
 License: 

{nomad_parser_plugins_workflow-1.1.4 → nomad_parser_plugins_workflow-1.1.5}/workflowparsers/aflow/parser.py

@@ -259,7 +259,9 @@ class AFLOWParser:
                 positions = [atom.get('position') for atom in struc.get('atoms', [])]
                 if struc.get('coordinates_type', 'direct').lower().startswith('d'):
                     if sec_system.atoms.lattice_vectors is not None:
-                        positions = np.dot(positions, sec_system.atoms.lattice_vectors)
+                        positions = np.dot(
+                            positions, sec_system.atoms.lattice_vectors.magnitude
+                        ) * sec_system.atoms.lattice_vectors.units
                 sec_system.atoms.positions = positions
 
     def parse_agl(self):

{nomad_parser_plugins_workflow-1.1.4 → nomad_parser_plugins_workflow-1.1.5}/workflowparsers/quantum_espresso_epw/parser.py

@@ -499,12 +499,16 @@ class QuantumEspressoEPWParser:
             alat = self.mainfile_parser.lattice_parameter
             lattice_vectors = self.mainfile_parser.lattice_vectors
             if lattice_vectors is not None:
-                sec_atoms.lattice_vectors = np.dot(lattice_vectors, alat)
+                sec_atoms.lattice_vectors = np.dot(
+                    lattice_vectors, alat.magnitude
+                ) * alat.units
 
             cartesian_axes = self.mainfile_parser.cartesian_axes
             if cartesian_axes is not None:
                 sec_atoms.labels = cartesian_axes[0]
-                sec_atoms.positions = np.dot(cartesian_axes[2], alat)
+                sec_atoms.positions = np.dot(
+                    cartesian_axes[2], alat.magnitude
+                ) * alat.units
 
             system_keys = [
                 'bravais_lattice_index',