Automatic Sync from SCM-svn to GitHub

syncing the following commits:
WeiLinChen: SCMSUITE-- SO101 modified the output for filename, name and struct name
GiulioBenedini: correction a bug in conversion the dipole units SO209

interfaces/adfsuite/crs.py

@@ -114,12 +114,19 @@ def get_results(self, section = None) -> dict:
         # first get the two ranges for the indices
         ncomp  = self.readkf(section, 'ncomp')
         nitems = self.readkf(section, 'nitems')
+        nstruct = self.readkf(section, 'nstruct')
 
         np_dict = { "section" : section }
+        np_dict['ncomp'] = ncomp
         for prop in props:
             tmp = self.readkf(section,prop)
-            if prop == "filename":
-                np_dict[prop] = [str(x).strip() for x in tmp.split()]
+            if ((prop == "filename") or (prop == "name")):
+                chunk_length = len(tmp)//ncomp
+                np_dict[prop] = [tmp[i:i + chunk_length].strip() for i in range(0, len(tmp), chunk_length)]
+                continue
+            if prop == 'struct names':
+                chunk_length = len(tmp)//nstruct
+                np_dict[prop] = [tmp[i:i + chunk_length].strip() for i in range(0, len(tmp), chunk_length)]
                 continue
             if not isinstance(tmp,list):
                 np_dict[prop] = tmp

tools/units.py

@@ -173,7 +173,7 @@ class Units:
                 continue
             dipole[k+'*'+k1]= v*v1
             dipole[k+k1]    = v*v1
-    dipole['au'] = dipole['a.u.'] = dipole['e*bohr'] =  1.0
+    dipole['au'] = dipole['a.u.'] = dipole['e*bohr']
     dipole['debye'] = dipole['D'] =  dipole['Cm'] * constants['c']* 1e21
 
     # from support info https://doi.org/10.48550/arXiv.2310.13310 it is preferable to highlight that this is molecular polarizability,