Update orca2easyspin to read ORCA 6.0.0 files' g and A values (#350)

* updated orca2easyspin.m and orca2easyspin_maintext.m to work with ORCA 6.0.0

* remove test disp() statements

* Fix loading of hyperfines for orca6

* fixes #349

easyspin/orca2easyspin.m

@@ -72,9 +72,9 @@
 else
   % main ORCA output file
   readmode = 'mainout';
-  mainOutputFile = fullfile(output_path,[output_name output_ext]);
-  binaryPropFile = fullfile(output_path,[output_name output_ext '.prop']);
-  textPropFile = fullfile(output_path,[output_name '_property.txt']);
+  mainOutputFile = strcat(fullfile(output_path,output_name), output_ext);
+  binaryPropFile = strcat(fullfile(output_path,output_name), output_ext,'.prop');
+  textPropFile = strcat(fullfile(output_path,output_name),'_property.txt');
 end
 existMain = exist(mainOutputFile,'file');
 existPropBin = exist(binaryPropFile,'file');

easyspin/private/orca2easyspin_maintxt.m

@@ -155,7 +155,11 @@
   %------------------------------------------------------------------------
   k = findheader('ELECTRONIC G-MATRIX',L,krange);
   if ~isempty(k)
-    k = k+3;
+    if (~isempty(OrcaVersion)) && (OrcaVersion(1) == '6')
+      k = k+10;
+    else
+      k = k+3;
+    end
     % read raw asymmetric g matrix
     g_raw = readmatrix(L(k:k+2));
     g_sym = (g_raw.'*g_raw)^(1/2);
@@ -225,7 +229,7 @@
       if regexp(L{k},'^\s*Nucleus\s*')
         iAtom = sscanf(L{k}(9:end),'%d',1)+1;
         [~,qrefEl] = referenceisotope(Element{iAtom});
-      elseif regexp(L{k},'^\s*Raw HFC matrix')
+      elseif regexp(L{k},'^\s*(Raw HFC matrix|Total HFC matrix)')
         if strncmp(L{k+1}(2:4),'---',3)
           idx = k+2;
         else
@@ -351,7 +355,6 @@
 
 end
 
-
 function M = readmatrix(L,startidx)
 if nargin<2, startidx = 1; end
 M(1,:) = sscanf(L{1}(startidx:end),'%f %f %f').';
@@ -362,7 +365,7 @@
 function k = findheader(header,L,krange)
 header_found = false;
 for k = krange
-  if strcmp(L{k},header)
+  if strncmp(L{k},header,length(header))
     header_found = true;
     break
   end