Start implementing the CubeHandlerCalculation plugin.

aiida_nanotech_empa/plugins/cube_handler.py

@@ -0,0 +1,47 @@
+from aiida import engine, orm
+
+
+class CubeHandlerCalculation(engine.CalcJob):
+
+    @classmethod
+    def define(cls, spec):
+        super().define(spec)
+        spec.input("parameters", valid_type=orm.Dict, help="CubeHandler input parameters.")
+        spec.input("parent_calc_folder", valid_type=orm.RemoteData, help="Parent folder containing original cube files.")
+
+
+    def prepare_for_submission(self, folder):
+        """Create the input files from the input nodes passed to this instance of the `CalcJob`."""
+
+        # Create code info.
+        codeinfo = orm.CodeInfo()
+        codeinfo.code_uuid = self.inputs.code.uuid
+        param_dict = self.inputs.parameters.get_dict()
+        cmdline = []
+        codeinfo.cmdline_params = cmdline
+
+        # Create calc info.
+        calcinfo = orm.CalcInfo()
+        calcinfo.uuid = self.uuid
+        calcinfo.cmdline_params = codeinfo.cmdline_params
+        calcinfo.codes_info = [codeinfo]
+
+        # File lists.
+        calcinfo.remote_symlink_list = []
+        calcinfo.local_copy_list = []
+        calcinfo.remote_copy_list = []
+        calcinfo.retrieve_list = ["*.cube"]
+
+        # Symlinks.
+        if "parent_calc_folder" in self.inputs:
+            comp_uuid = self.inputs.parent_calc_folder.computer.uuid
+            remote_path = self.inputs.parent_calc_folder.get_remote_path()
+            copy_info = (comp_uuid, remote_path, "parent_calc_folder/")
+            if self.inputs.code.computer.uuid == comp_uuid:
+                calcinfo.remote_symlink_list.append(copy_info)
+            else:
+                calcinfo.remote_copy_list.append(copy_info)
+
+        return calcinfo
+
+