adds most of the required metadata to function build_nexus_file

the file is generated into the "output" folder w/ .h5 extension
the most has been done already (probably)

.gitignore

@@ -1,8 +1,10 @@
 # ignores logs of h5tojson, jsontoh5
 *.log
 
-# ignores output json of main.py
+# ignores any output of main.py
 output/*.json
+output/*.h5
+output/*.nxs
 
 # ---> Python
 # Byte-compiled / optimized / DLL files

src/classes.py

@@ -175,7 +175,8 @@ class Substrate(Material):
             self.miscut_angle_unit = self.extra["Miscut Angle"]["unit"]
             self.miscut_direction = self.extra["Miscut Direction"]["value"]
             # Not present (yet) on eLabFTW for Substrates:
-            self.thickness = None #self.extra["Thickness"]["value"]
+            self.thickness = "" #self.extra["Thickness"]["value"]
+            self.thickness_unit = "μm" #self.extra["Thickness"]["unit"]
             self.surface_treatment = self.extra["Surface treatment"]["value"]
             self.manufacturer = self.extra["Supplier"]["value"]
             self.batch_id = self.extra["Batch ID"]["value"]
@@ -194,7 +195,7 @@ class Target(Material):
         except KeyError as k:
             raise KeyError(f"The provided dictionary lacks a \"{k}\" key - which is specific for PLD targets. Check the {self.name} target entry on eLabFTW and make sure you used the correct Resource template.")
         # Non-required attributes:
-        self.description = material_data.get("body") or None
+        self.description = material_data.get("body") or ""
 
 
 

src/main.py

@@ -135,9 +135,15 @@ def make_nexus_schema_dictionary(substrate_object, layers):
                 "name": substrate_object.name,
                 "chemical_formula" : substrate_object.get_compound_formula(apikey),
                 "orientation" : substrate_object.orientation,
-                "miscut_angle" : substrate_object.miscut_angle,
+                "miscut_angle" : {
+                    "value": substrate_object.miscut_angle,
+                    "units": substrate_object.miscut_angle_unit
+                },
                 "miscut_direction" : substrate_object.miscut_direction,
-                "thickness" : substrate_object.thickness,
+                "thickness" : {
+                    "value": substrate_object.thickness,
+                    "units": substrate_object.thickness_unit,
+                },
                 "dimensions" : substrate_object.dimensions,
                 "surface_treatment" : substrate_object.surface_treatment,
                 "manufacturer" : substrate_object.manufacturer,
@@ -157,11 +163,14 @@ def make_nexus_schema_dictionary(substrate_object, layers):
             "description" : target_object.description,
             "shape" : target_object.shape,
             "dimensions" : target_object.dimensions,
-            "thickness" : target_object.thickness,
+            "thickness" : {
+                "value": target_object.thickness,
+                "units": target_object.thickness_unit,
+            },
             "solid_form" : target_object.solid_form,
             "manufacturer" : target_object.manufacturer,
+            "batch_id" : target_object.name,
             # TO-DO: currently not available:
-            # "batch_id" : target_object.batch_id,
         }
         multilayer[name] = {
             "target": target_dict,
@@ -169,17 +178,44 @@ def make_nexus_schema_dictionary(substrate_object, layers):
             "operator": layer.operator,
             "description": layer.description,
             "number_of_pulses": layer.number_of_pulses,
-            "deposition_time": layer.deposition_time,
-            "temperature": layer.temperature,
+            "deposition_time": {
+                "value": layer.deposition_time,
+                "units": layer.deposition_time_unit,
+            },
+            "temperature": {
+                "value": layer.temperature,
+                "units": layer.temperature_unit,
+            },
             "heating_method": layer.heating_method,
-            "layer_thickness": layer.layer_thickness,
+            "layer_thickness": {
+                "value": layer.layer_thickness,
+                "units": layer.layer_thickness_unit,
+            },
             "buffer_gas": layer.buffer_gas,
-            "process_pressure": layer.process_pressure,
-            "heater_target_distance": layer.heater_target_distance,
-            "repetition_rate": layer.repetition_rate,
-            "laser_fluence": layer.laser_fluence,
-            "laser_spot_area": layer.laser_spot_area,
-            "laser_energy": layer.laser_energy,
+            "process_pressure": {
+                "value": layer.process_pressure,
+                "units": layer.process_pressure_unit,
+            },
+            "heater_target_distance": {
+                "value": layer.heater_target_distance,
+                "units": layer.heater_target_distance_unit,
+            },
+            "repetition_rate": {
+                "value": layer.repetition_rate,
+                "units": layer.repetition_rate_unit,
+            },
+            "laser_fluence": {
+                "value": layer.laser_fluence,
+                "units": layer.laser_fluence_unit,
+            },
+            "laser_spot_area": {
+                "value": layer.laser_spot_area,
+                "units": layer.laser_spot_area_unit,
+            },
+            "laser_energy": {
+                "value": layer.laser_energy,
+                "units": layer.laser_energy_unit,
+            },
             "laser_rastering": {
                 "geometry": layer.laser_rastering_geometry,
                 "positions": layer.laser_rastering_positions,
@@ -187,15 +223,33 @@ def make_nexus_schema_dictionary(substrate_object, layers):
             },
             "pre_annealing": {
                 "ambient_gas": layer.pre_annealing_ambient_gas,
-                "pressure": layer.pre_annealing_pressure,
-                "temperature": layer.pre_annealing_temperature,
-                "duration": layer.pre_annealing_duration,
+                "pressure": {
+                    "value": layer.pre_annealing_pressure,
+                    "units": layer.pre_annealing_pressure_unit,
+                },
+                "temperature": {
+                    "value": layer.pre_annealing_temperature,
+                    "units": layer.pre_annealing_temperature_unit,
+                },
+                "duration": {
+                    "value": layer.pre_annealing_duration,
+                    "units": layer.pre_annealing_duration_unit,
+                },
             },
             "post_annealing": {
                 "ambient_gas": layer.post_annealing_ambient_gas,
-                "pressure": layer.post_annealing_pressure,
-                "temperature": layer.post_annealing_temperature,
-                "duration": layer.post_annealing_duration,
+                "pressure": {
+                    "value": layer.post_annealing_pressure,
+                    "units": layer.post_annealing_pressure_unit,
+                },
+                "temperature": {
+                    "value": layer.post_annealing_temperature,
+                    "units": layer.post_annealing_temperature_unit,
+                },
+                "duration": {
+                    "value": layer.post_annealing_duration,
+                    "units": layer.post_annealing_duration_unit,
+                },
             },
         }
     return pld_fabrication
@@ -209,11 +263,90 @@ def build_nexus_file(pld_fabrication, output_path):
         # Sample section
         nx_sample = nx_pld_entry.create_group("sample")
         nx_sample.attrs["NX_class"] = "NXsample"
+        sample_dict = pld_fabrication["sample"]
 
-        # Substrate section
-        nx_substrate = nx_pld_entry.create_group("substrate")
+        # Substrate sub-section
+        nx_substrate = nx_sample.create_group("substrate")
         nx_substrate.attrs["NX_class"] = "NXsubentry"
-    pass
+        substrate_dict = sample_dict["substrate"]
+        try:
+            # Substrate fields (datasets)
+            nx_substrate.create_dataset("name", data=substrate_dict["name"])
+            nx_substrate.create_dataset("chemical_formula", data=substrate_dict["chemical_formula"])
+            nx_substrate.create_dataset("orientation", data=substrate_dict["orientation"])
+            nx_substrate.create_dataset("miscut_angle", data=substrate_dict["miscut_angle"]["value"]) # float
+            nx_substrate["miscut_angle"].attrs["units"] = substrate_dict["miscut_angle"]["units"]
+            nx_substrate.create_dataset("miscut_direction", data=substrate_dict["miscut_direction"])
+            nx_substrate.create_dataset("thickness", data=substrate_dict["thickness"]["value"]) # float/int
+            nx_substrate["thickness"].attrs["units"] = substrate_dict["thickness"]["units"]
+            nx_substrate.create_dataset("dimensions", data=substrate_dict["dimensions"])
+            nx_substrate.create_dataset("surface_treatment", data=substrate_dict["surface_treatment"])
+            nx_substrate.create_dataset("manufacturer", data=substrate_dict["manufacturer"])
+            nx_substrate.create_dataset("batch_id", data=substrate_dict["batch_id"])
+        except TypeError as te:
+            # sooner or later I'll handle this too - not today tho
+            raise TypeError(te)
+
+        # Multilayer sub-section
+        nx_multilayer = nx_sample.create_group("multilayer")
+        nx_multilayer.attrs["NX_class"] = "NXsubentry"
+        multilayer_dict = sample_dict["multilayer"]
+        # Repeat FOR EACH LAYER:
+        for layer in multilayer_dict:
+            nx_layer = nx_multilayer.create_group(layer)
+            nx_layer.attrs["NX_class"] = "NXsubentry"
+            layer_dict = multilayer_dict[layer]
+            # Sub-groups of a layer
+            nx_target = nx_layer.create_group("target")
+            nx_target.attrs["NX_class"] = "NXsample"
+            target_dict = layer_dict["target"]
+            nx_laser_rastering = nx_layer.create_group("laser_rastering")
+            nx_pre_annealing = nx_layer.create_group("pre_annealing")
+            nx_post_annealing = nx_layer.create_group("post_annealing")
+            nx_laser_rastering.attrs["NX_class"] = "NXprocess"
+            nx_pre_annealing.attrs["NX_class"] = "NXprocess"
+            nx_post_annealing.attrs["NX_class"] = "NXprocess"
+
+            try:
+                nx_target.create_dataset("name", data=target_dict["name"])
+                nx_target.create_dataset("chemical_formula", data=target_dict["chemical_formula"])
+                nx_target.create_dataset("description", data=target_dict["description"])
+                nx_target.create_dataset("shape", data=target_dict["shape"])
+                nx_target.create_dataset("dimensions", data=target_dict["dimensions"])
+                nx_target.create_dataset("thickness", data=target_dict["thickness"]["value"]) # float/int
+                nx_target["thickness"].attrs["units"] = target_dict["thickness"]["units"]
+                nx_target.create_dataset("solid_form", data=target_dict["solid_form"])
+                nx_target.create_dataset("manufacturer", data=target_dict["manufacturer"])
+                nx_target.create_dataset("batch_id", data=target_dict["batch_id"])
+            except TypeError as te:
+                raise TypeError(te)
+            try:
+                nx_layer.create_dataset("start_time", data = layer_dict["start_time"])
+                nx_layer.create_dataset("operator", data = layer_dict["operator"])
+                nx_layer.create_dataset("number_of_pulses", data = layer_dict["number_of_pulses"])
+                nx_layer.create_dataset("deposition_time", data = layer_dict["deposition_time"]["value"])
+                nx_layer["deposition_time"].attrs["units"] = layer_dict["deposition_time"]["units"]
+                nx_layer.create_dataset("repetition_rate", data = layer_dict["repetition_rate"]["value"])
+                nx_layer["repetition_rate"].attrs["units"] = layer_dict["repetition_rate"]["units"]
+                nx_layer.create_dataset("temperature", data = layer_dict["temperature"]["value"])
+                nx_layer["temperature"].attrs["units"] = layer_dict["temperature"]["units"]
+                nx_layer.create_dataset("heating_method", data = layer_dict["heating_method"])
+                nx_layer.create_dataset("layer_thickness", data = layer_dict["layer_thickness"]["value"])
+                nx_layer["layer_thickness"].attrs["units"] = layer_dict["layer_thickness"]["units"]
+                nx_layer.create_dataset("buffer_gas", data = layer_dict["buffer_gas"])
+                nx_layer.create_dataset("process_pressure", data = layer_dict["process_pressure"]["value"])
+                nx_layer["process_pressure"].attrs["units"] = layer_dict["process_pressure"]["units"]
+                nx_layer.create_dataset("heater_target_distance", data = layer_dict["heater_target_distance"]["value"])
+                nx_layer["heater_target_distance"].attrs["units"] = layer_dict["heater_target_distance"]["units"]
+                nx_layer.create_dataset("laser_fluence", data = layer_dict["laser_fluence"]["value"])
+                nx_layer["laser_fluence"].attrs["units"] = layer_dict["laser_fluence"]["units"]
+                nx_layer.create_dataset("laser_spot_area", data = layer_dict["laser_spot_area"]["value"])
+                nx_layer["laser_spot_area"].attrs["units"] = layer_dict["laser_spot_area"]["units"]
+                nx_layer.create_dataset("laser_energy", data = layer_dict["laser_energy"]["value"])
+                nx_layer["laser_energy"].attrs["units"] = layer_dict["laser_energy"]["units"]
+            except TypeError as te:
+                raise TypeError(te)
+    return
 
 if __name__=="__main__":
     # TO-DO: place the API base URL somewhere else. 
@@ -222,9 +355,11 @@ if __name__=="__main__":
     elabid = input("Enter elabid of your starting sample [default= 1111]: ") or 1111
     data = APIHandler(apikey).get_entry_from_elabid(elabid)
     sample = Entrypoint(data)
+    sample_name = sample.name.strip().replace(" ","_")
     substrate_object = chain_entrypoint_to_batch(sample) # Substrate-class object
     layers = chain_entrypoint_to_layers(sample) # list of Layer-class objects
     result = make_nexus_schema_dictionary(substrate_object, layers)
     # print(make_nexus_schema_dictionary(substrate_object, layers)) # debug
-    with open (f"output/sample-{elabid}.json", "w") as f:
+    with open (f"output/sample-{sample_name}.json", "w") as f:
         json.dump(result, f, indent=3)
+    build_nexus_file(result, output_path=f"output/sample-{sample_name}-nexus.h5")