devel/qmcchem/install

@@ -0,0 +1,23 @@
+#!/bin/bash
+
+# Check if the QP_ROOT environment variable is set.
+if [[ -z ${QP_ROOT} ]]
+then
+  print "The QP_ROOT environment variable is not set."
+  print "Please reload the quantum_package.rc file."
+  exit -1
+fi
+
+pkg-config --libs trexio > LIB
+
+scripts_list="qp_import_trexio.py"
+
+# Destroy ONLY the symbolic link for the scripts to be used in the
+# ${QP_ROOT}/scripts/ directory.
+for i in $scripts_list
+do
+  find ${QP_ROOT}/scripts/$i -type l -delete
+done
+
+# Create symlink in scripts
+ln --symbolic ${PWD}/qp_import_trexio.py $QP_ROOT/scripts

devel/qmcchem/save_for_qmcchem.irp.f

@@ -42,7 +42,7 @@ program save_for_qmc
   write(iunit,*) e_ref
   close(iunit)
 
-  call export_trexio(.True.)
+  call export_trexio
 end
 
 ! ---