version 6.0.8 validation improvements

Validation/README

@@ -0,0 +1,15 @@
+Checking the full program for all named elements.
+
+The list of named elements is in the file "list_elements"
+
+Running the bash script run.sh will apply the full program to each
+named element.  Edit the path to executable to test the cod eyou want.
+
+For element X a res_X directory will be created with the results for that element.
+Check figures and the file atom.out.  You will also have the pseudopotential
+files that you can use in other codes.
+
+The file "ptb.out" will contain a summary of the code execution.  If everything
+went normal you should see a few lines with comparison of ionization energies and
+excitation energies.  As of 6.0.8 version, the tests for some rare-earths and actinides
+may not complete.

Validation/list_elements

@@ -89,7 +89,7 @@ Ra
 Ac
 Th
 Pa
- U
+U
 Np
 Pu
 Am

Validation/run.sh

@@ -1,15 +1,27 @@
 #/bin/bash
 
+# path to executable you want to test
+
+executable="../Src/atom_all_ifort.exe"
+
+# list of all named list_elements
+
 input="list_elements"
 
+# initialize the file with a summary of the test
+
+cat /dev/null > ptb.out
+
 while IFS= read -r element
 
 do
 
-../Src/atom_all_ifort.exe $element
+echo processing $element
+
+$executable $element >> ptb.out
 
 mkdir res_$element
 
-mv *.gp *.pdf atom.out *.dat *.UPF *.DAT psd.pot res_$element 
+mv *.gp *.pdf atom.out *.dat *.UPF *.DAT psd.pot res_$element
 
 done  < $input