Inversion (#37)

* new inversion plugin * minor changes * bugfix --------- Co-authored-by: Fernandez Vilanova, Lucas <[email protected]>
aiidaplugins · Aug 14, 2024 · 2cd338c · 2cd338c
1 parent cd4ec77
commit 2cd338c
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Showing 2 changed files with 30 additions and 12 deletions.
diff --git a/aiida_flexpart/calculations/inversion.py b/aiida_flexpart/calculations/inversion.py
@@ -63,11 +63,28 @@ def prepare_for_submission(self, folder):
         codeinfo.code_uuid = self.inputs.code.uuid
         codeinfo.stdout_name = self.metadata.options.output_filename
         codeinfo.withmpi = self.inputs.metadata.options.withmpi
-
-        with folder.open('inversion_settings.yaml', 'w') as f:
-                _ = yaml.dump(self.inputs.inv_params.get_dict(), f)
 
-        # Prepare a `CalcInfo` to be returned to the engine
+
+        #create dict for yaml, add remotes by location
+        remote_dict = {}
+        for k,v in self.inputs.remotes.items():
+             if k.split("_")[0] in remote_dict.keys():
+                remote_dict[k.split("_")[0]].append(v.attributes["remote_path"]+'/'+k)
+             else:
+                remote_dict[k.split("_")[0]] = [v.attributes["remote_path"]+'/'+k]
+
+        params_dict = self.inputs.inv_params.get_dict()
+        for k,v in remote_dict.items():
+            params_dict['sites'][k].update({'ft.fls':v})
+
+        #replace _ by . in dict
+        params_dict = {
+    key.replace("_", "."): value for key, value in params_dict.items()
+}
+
+        with folder.open('inversion_settings.yaml', 'w') as f:
+                _ = yaml.dump(params_dict, f)
+
         calcinfo = common.CalcInfo()
         calcinfo.codes_info = [codeinfo]
         calcinfo.retrieve_list = ['aiida.out']

diff --git a/aiida_flexpart/workflows/inspect.py b/aiida_flexpart/workflows/inspect.py
@@ -26,11 +26,6 @@ def check(nc_file, version):
                 return False
     return True
 
-
-def validate_history(nc_file):
-    return True if "history" in nc_file.attributes["global_attributes"].keys() else None
-
-
 @calcfunction
 def store(remote_dir, file):
     with tempfile.TemporaryDirectory() as td:
@@ -53,10 +48,16 @@ def store(remote_dir, file):
             nc_dimensions=nc_dimensions,
         )
 
-        if validate_history(node) == None:
+        if "history" in node.attributes["global_attributes"].keys():
+            if check(node, "history"):
+                return node
+        elif "created" in node.attributes["global_attributes"].keys():
+            if check(node, "created"):
+                return node
+        else:
             return
-        elif check(node, "history"):
-            return node
+
+
 
 
 class InspectWorkflow(WorkChain):