fixed preopt bug for setup hessian

selimsami · Oct 17, 2024 · 27190b5 · 27190b5
1 parent eff2ed8
commit 27190b5
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Showing 2 changed files with 12 additions and 7 deletions.
diff --git a/qforce/qm/qm.py b/qforce/qm/qm.py
@@ -161,9 +161,9 @@ def Calculation(self, filename, required_files, *, folder=None, software=None):
     def setup_hessian_calculation(self, folder, coords, atnums, preopt=False):
         """Setup hessian calculation"""
         if preopt is True:
-            software = self.softwares['software']
-        else:
             software = self.softwares['preopt']
+        else:
+            software = self.softwares['software']
 
         calculation = self.Calculation(self.hessian_name(software),
                                        software.read.hessian_files,

diff --git a/qforce/qm/xtb.py b/qforce/qm/xtb.py
@@ -871,14 +871,19 @@ def _read_xtb_charge_mult(out_file):
                     next(fh)
                     next(fh)
                     break
+            #
             for line in fh:
                 if line.strip() == '':
                     break
-                if 'charge' in line:
-                    charge = int(line.split()[-1])
-                if 'spin' in line:
-                    spin = float(line.split()[-1])
-                    mult = round(2.0*spin)+1
+                if 'program call' in line:
+                    words = line.split()
+                    for i, word in enumerate(words):
+                        if word == '--chrg':
+                            charge = int(words[i+1])
+                        if word == '--uhf':
+                            spin = int(words[i+1])
+                            mult = round(2.0*spin)+1
+                    break
 
         if charge is None:
             raise ValueError("Could not find charge in xtb file")