Fixed is_uhf parsing method.

Matgenix · Feb 23, 2024 · 0042103 · 0042103
1 parent d8e2108
commit 0042103
Show file tree

Hide file tree

Showing 5 changed files with 10 additions and 5 deletions.
diff --git a/turbomoleio/output/parser.py b/turbomoleio/output/parser.py
@@ -1363,7 +1363,12 @@ def is_uhf(self):
             bool.
         """
         # "mode" appears in dscf and escf, while "modus" in ridft and grad.
-        is_uhf = re.search("UHF (mode|modus) switched on", self.string) is not None
+        # "UHF mode switched on" has also disappeared in TM >= 7.7. Checking from
+        # "RPA UHF-EXCITATION-CALCULATION" instead.
+        is_uhf = (
+            re.search("UHF (mode|modus) switched on", self.string) is not None
+            or re.search("RPA UHF-EXCITATION-CALCULATION", self.string) is not None
+        )
         return is_uhf
 
     @lazy_property

diff --git a/turbomoleio/testfiles/outputs/TM_v7.3.1/escf/Al6_columns/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.3.1/escf/Al6_columns/ref_parser.json
@@ -132,7 +132,7 @@
     }
   },
   "s2": null,
-  "is_uhf": false,
+  "is_uhf": true,
   "fermi": null,
   "integral": {
     "integral_neglect_threshold": 2.9e-11,

diff --git a/turbomoleio/testfiles/outputs/TM_v7.4.1/escf/Al6_columns/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.4.1/escf/Al6_columns/ref_parser.json
@@ -132,7 +132,7 @@
     }
   },
   "s2": null,
-  "is_uhf": false,
+  "is_uhf": true,
   "fermi": null,
   "integral": {
     "integral_neglect_threshold": 2.9e-11,

diff --git a/turbomoleio/testfiles/outputs/TM_v7.5.1/escf/Al6_columns/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.5.1/escf/Al6_columns/ref_parser.json
@@ -132,7 +132,7 @@
     }
   },
   "s2": null,
-  "is_uhf": false,
+  "is_uhf": true,
   "fermi": null,
   "integral": {
     "integral_neglect_threshold": 2.9e-11,

diff --git a/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/ref_parser.json b/turbomoleio/testfiles/outputs/TM_v7.6/escf/Al6_columns/ref_parser.json
@@ -132,7 +132,7 @@
     }
   },
   "s2": null,
-  "is_uhf": false,
+  "is_uhf": true,
   "fermi": null,
   "integral": {
     "integral_neglect_threshold": 2.9e-11,