add check for non-convergence in TURBOMOLE interface (#115)

* add check for non-convergence Signed-off-by: Marcel Mueller <[email protected]> * remove print statement Signed-off-by: Marcel Mueller <[email protected]> --------- Signed-off-by: Marcel Mueller <[email protected]>
grimme-lab · Jan 29, 2025 · 7936e47 · 7936e47
1 parent e986bfc
commit 7936e47
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/src/mindlessgen/qm/tm.py b/src/mindlessgen/qm/tm.py
@@ -157,7 +157,10 @@ def _run(self, temp_path: Path, arguments: list[str]) -> tuple[str, str, int]:
             tm_log_out = tm_out.stdout.decode("utf8", errors="replace")
             tm_log_err = tm_out.stderr.decode("utf8", errors="replace")
 
-            if "ridft : all done" not in tm_log_out:
+            if (
+                "ridft : all done" not in tm_log_out
+                or "ridft did not converge!" in tm_log_out
+            ):
                 raise sp.CalledProcessError(
                     1,
                     str(self.ridft_path),