QCSchemaWriter: creator and version are from QC program, routine is f…

…rom us
berquist · Feb 8, 2023 · 7ec3f59 · 7ec3f59
1 parent 65dca47
commit 7ec3f59
Showing 1 changed file with 17 additions and 7 deletions.
diff --git a/cclib/io/qcschemawriter.py b/cclib/io/qcschemawriter.py
@@ -10,7 +10,11 @@
 
 import json
 
-from cclib.io.cjsonwriter import CJSON as CJSONWriter, JSONIndentEncoder, NumpyAwareJSONEncoder
+from cclib.io.cjsonwriter import (
+    CJSON as CJSONWriter,
+    JSONIndentEncoder,
+    NumpyAwareJSONEncoder,
+)
 from cclib.parser.utils import convertor, find_package
 
 _found_qcschema = find_package("qcschema")
@@ -42,9 +46,12 @@ def as_dict(self, validate=True):
             "provenance": {
                 "creator": metadata["package"],
                 "version": metadata["package_version"],
-                # FIXME
-                "routine": "",
+                "routine": f"{self.__module__}.{self.__class__.__qualname__}",
             },
+            "success": metadata["success"],
+            "error": None,
+            "stdout": None,
+            "stderr": None,
         }
 
         # TODO This should be derived from a parsed job type.  It's also not
@@ -59,8 +66,6 @@ def as_dict(self, validate=True):
         # TODO what is "properties" for?
         qcschema_dict["driver"] = driver
 
-        qcschema_dict["success"] = metadata["success"]
-
         # FIXME
         # if "keywords" in metadata:
         #     qcschema_dict["keywords"] = set(metadata["keywords"])
@@ -76,7 +81,10 @@ def as_dict(self, validate=True):
             # FIXME
             method = "HF"
 
-        qcschema_dict["model"] = {"method": method, "basis": metadata["basis_set"]}
+        qcschema_dict["model"] = {
+            "method": method.lower(),
+            "basis": metadata["basis_set"].lower(),
+        }
 
         scf_total_energy = convertor(self.ccdata.scfenergies[-1], "eV", "hartree")
         mp2_correlation_energy = None
@@ -196,4 +204,6 @@ def generate_repr(self):
         if self.terse:
             return json.dumps(qcschema_dict, cls=NumpyAwareJSONEncoder)
         else:
-            return json.dumps(qcschema_dict, cls=JSONIndentEncoder, sort_keys=True, indent=4)
+            return json.dumps(
+                qcschema_dict, cls=JSONIndentEncoder, sort_keys=True, indent=4
+            )