Merge branch 'master' into dev

RELEASE_NOTES.org

@@ -32,6 +32,7 @@
   - Fixed bug with non-contiguous MOs in active space and deleter MOs
   - Complete network-free installation
   - Fixed bug in selection when computing full PT2
+  - Updated version of f77-zmq
 
 *** User interface
 
@@ -87,7 +88,7 @@
     - Using Intel IPP for sorting when using Intel compiler
     - Removed parallelism in sorting
     - Compute banned_excitations from exchange integrals to accelerate with local MOs
-  
+
 
 
 

bin/qp_convert_output_to_ezfio

@@ -389,8 +389,6 @@ def write_ezfio(res, filename):
         n_beta = res.num_beta
         for i in range(nucl_num):
             charge[i] -= nucl_charge_remove[i]
-            n_alpha -= nucl_charge_remove[i]/2
-            n_beta -= nucl_charge_remove[i]/2
         ezfio.set_nuclei_nucl_charge(charge)
         ezfio.set_electrons_elec_alpha_num(n_alpha)
         ezfio.set_electrons_elec_beta_num(n_beta)

configure

@@ -66,7 +66,6 @@ function execute () {
 }
 
 PACKAGES=""
-echo $@
 
 
 while getopts "d:c:i:h" c ; do
@@ -90,7 +89,7 @@ while getopts "d:c:i:h" c ; do
             help
             exit 0;;
         *)
-            error $(basename $0)": unknown option $c, try --help"
+            error $(basename $0)": unknown option $c, try -h for help"
             exit 2;;
     esac
 done
@@ -274,7 +273,7 @@ EOF
 
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz
               mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
 EOF