From 00421031ed1277df5e6f0921a1dbd7ff1e7f2d9f Mon Sep 17 00:00:00 2001
From: David Waroquiers <david.waroquiers@matgenix.com>
Date: Fri, 23 Feb 2024 14:14:55 +0100
Subject: [PATCH] Fixed is_uhf parsing method.

---
 turbomoleio/output/parser.py                               | 7 ++++++-
 .../outputs/TM_v7.3.1/escf/Al6_columns/ref_parser.json     | 2 +-
 .../outputs/TM_v7.4.1/escf/Al6_columns/ref_parser.json     | 2 +-
 .../outputs/TM_v7.5.1/escf/Al6_columns/ref_parser.json     | 2 +-
 .../outputs/TM_v7.6/escf/Al6_columns/ref_parser.json       | 2 +-
 5 files changed, 10 insertions(+), 5 deletions(-)

diff --git a/turbomoleio/output/parser.py b/turbomoleio/output/parser.py
index b85e8db..6f5f207 100644
--- 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
index 41193e7..4dbe58f 100644
--- 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
index b26e3ed..4e5de73 100644
--- 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
index be9fb3f..9e5a702 100644
--- 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
index 8c4b4bf..0c2a6c2 100644
--- 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,