json uploader for verification

aiidalab_sssp/inspect/subwidgets/periodic_table.py

@@ -33,7 +33,7 @@ class PeriodicTable(ipw.VBox):
     """Wrapper-widget for PTableWidget, select the element and update the dict of pseudos"""
 
     # (output) dict of pseudos for selected element
-    pseudos = traitlets.Dict()
+    pseudos = traitlets.Dict(allow_none=True)
 
     def __init__(self, cache_folder, **kwargs):
         self._disabled = kwargs.get("disabled", False)
@@ -42,6 +42,9 @@ def __init__(self, cache_folder, **kwargs):
         self.ptable = PTableWidget(states=1, selected_colors=["green"], **kwargs)
         self._last_selected = None
         self.ptable.observe(self._on_element_select)
+        self._element = None  # selected element, for record the last selected element
+
+        self.elements = set()  # elements that have json file in the db folder
 
         # if cache empty run update: first time
         self.db_version = None
@@ -59,6 +62,11 @@ def __init__(self, cache_folder, **kwargs):
         )
         db_update.on_click(self._update_db)
 
+        self.json_upload = ipw.FileUpload(
+            accept=".json", multiple=False, description="Upload json file"
+        )
+        self.json_upload.observe(self._on_json_upload, names="value")
+
         super().__init__(
             children=(
                 self.ptable,
@@ -68,10 +76,35 @@ def __init__(self, cache_folder, **kwargs):
                         ipw.HTML(f"The SSSP Database version: {self.db_version}"),
                     ]
                 ),
+                self.json_upload,
             ),
             layout=kwargs.get("layout", {}),
         )
 
+    def _on_json_upload(self, change):
+        if change["name"] == "value" and change["type"] == "change":
+            if change["new"]:
+                # get the first file
+                file_name = list(change["new"].keys())[0]
+                content = change["new"][file_name]["content"]
+                pseudos = json.loads(content.decode("utf-8"))
+
+                # check if the pseudos are valid by check the element name from the key of pseudos
+                for key in pseudos:
+                    if self._element is not None and self._element not in key:
+                        raise ValueError(
+                            f"The element name in the json file is not {self._element}, please check the json file."
+                        )
+
+                if self.pseudos is None or len(self.pseudos) == 0:
+                    self.pseudos = pseudos
+                else:
+                    self.pseudos = self.pseudos.update(pseudos)
+
+                # reset the upload widget to empty so that the same file can be uploaded again
+                # self.json_upload.value = {}
+                self.json_upload._counter = 0
+
     def _on_element_select(self, event):
         if event["name"] == "selected_elements" and event["type"] == "change":
             if tuple(event["new"].keys()) == ("Du",):
@@ -84,17 +117,17 @@ def _on_element_select(self, event):
                     # If this is empty it's ok, unselect all
                     # If there is more than one, that's weird... to avoid problems, anyway, I pick one of the two
                     if newly_selected:
-                        element = list(newly_selected)[0]
-                        self.ptable.selected_elements = {element: 0}
-                        self.update_pseudos(element)
+                        self._element = list(newly_selected)[0]
+                        self.ptable.selected_elements = {self._element: 0}
+                        self.update_pseudos(self._element)
                     else:
                         self.reset()
                     # To have the correct 'last' value for next calls
                     self._last_selected = self.ptable.selected_elements
                 else:
                     # first time set: len(event['new']) -> 1
-                    element = list(event["new"])[0]
-                    self.update_pseudos(element)
+                    self._element = list(event["new"])[0]
+                    self.update_pseudos(self._element)
 
     def update_pseudos(self, element):
         self.pseudos = _load_pseudos(element)
@@ -116,10 +149,10 @@ def _update_db(self, _=None, download=True):
 
     @staticmethod
     def _get_enabled_elements(cache_folder):
-        elements = []
+        elements = set()
         for fn in os.listdir(os.path.join(cache_folder, _DB_FOLDER)):
             if "band" not in fn:
-                elements.append(fn.split(".")[0])
+                elements.add(fn.split(".")[0])
 
         return elements