Update script for generating semicore json

src/aiida_wannier90_workflows/utils/pseudo/data/__init__.py

@@ -1,5 +1,5 @@
 """Utility functions for pseudo potential metadata."""
-
+from pathlib import Path
 import json
 import os
 import typing as ty
@@ -344,6 +344,39 @@ def generate_dojo_metadata():
         json.dump(result, handle, indent=2)
 
 
+def generate_dojo_semicore():
+    """Scan the folder and generate a json file containing metainfo of pseudos of pslibrary.
+
+    :param dirname: folder to be scanned, if None download from QE website
+    :type dirname: str
+    """
+    from aiida import orm
+    from aiida_wannier90_workflows.utils.workflows.group import standardize_groupname
+
+    group_label = "PseudoDojo/0.4/PBEsol/FR/standard/upf"
+    pseudos = orm.load_group(group_label)
+
+    result = {}
+    # use xml.sax to parse upf file
+    parser = xml.sax.make_parser()
+    handler = PSHandler()
+    parser.setContentHandler(handler)
+
+    for pp in pseudos:
+        element = pp.element
+        parser.parse(pp.get_content())
+        result[element] = {
+            "filename": pp.filename,
+            "md5": pp.md5,
+            "pswfcs": handler.pswfcs,
+            "semicores": handler.semicores,
+        }
+
+    path = Path(__file__).parent / "semicore" / f"{standardize_groupname(group_label)}.json"
+    with open(path, "w", encoding="utf-8") as handle:
+        json.dump(result, handle, indent=2)
+
+
 def _print_exclude_semicore():
     """Print semicore."""
     periodic_table = "H He Li Be B C N O F Ne "
@@ -364,6 +397,8 @@ def _print_exclude_semicore():
         print(f"{kind:2s} {' '.join(remaining)}")
 
 
-# if __name__ == '__main__':
+if __name__ == '__main__':
 #     generate_pslibrary_metadata()
 #     # generate_dojo_metadata()
+
+    generate_dojo_semicore()