cryan_patch

--- airss-0.9.1-origin/airss-0.9.1/src/cryan/src/cryan.f90	2018-07-06 19:26:36.000000000 +0100
+++ airss-0.9.1/src/cryan/src/cryan.f90	2019-08-16 15:13:37.089469500 +0100
@@ -108,6 +108,7 @@
   logical :: cluster=.false.
   logical :: have_c=.false.
   logical :: xmgrace=.false.
+  logical :: gracefile=.false.
   logical :: have_spin=.false.
   logical :: have_dos=.false.
   logical :: long=.false.
@@ -2606,6 +2607,21 @@
           end if
        endif
 
+       if (gracefile) then
+          ctemp="gracebat hull.agr -hdevice PostScript -hardcopy -printfile hull.ps && ps2pdf14 -dOptimize hull.ps"
+          stat=0
+          call system(ctemp)
+          ctemp='Problem executing external command :: '//trim(ctemp)
+          if (stat.ne.0) then
+             write (stderr,'(a)') trim(ctemp)
+             stop
+          end if
+          ctemp='Figure saved in hull.pdf'
+          write (stderr,'(a)') trim(ctemp)
+       endif
+
+
+
     else if(num_points.eq.3) then
 
        call write_ternary()
@@ -2621,6 +2637,20 @@
           end if
        endif
 
+       if (gracefile) then
+          ctemp="gracebat ternary.agr -hdevice PostScript -hardcopy -printfile ternary.ps && ps2pdf14 -dOptimize ternary.ps"
+          stat=0
+          call system(ctemp)
+          ctemp='Problem executing external command :: '//trim(ctemp)
+          if (stat.ne.0) then
+             write (stderr,'(a)') trim(ctemp)
+             stop
+          end if
+          ctemp='Figure saved in ternary.pdf'
+          write (stderr,'(a)') trim(ctemp)
+       endif
+
+
        call write_ternary_R()
 
     else if(num_points.eq.4) then
@@ -3775,7 +3805,9 @@
           num_tasks=num_tasks+1
           task(num_tasks)='phull'
        case('-xg','--xmgrace')
-          xmgrace=.true.
+          gracefile=.true.
+       case('-xgf','--xmgrace-fileout')
+          gracefile=.true.
        case('-1')
           na=na+1
           read(argbuff(na),*,err=106) comp_1
@@ -3928,6 +3960,7 @@
        print '(a)', ' -ph, --pressure_hull                 Extract the stable structures with pressure' 
        print '(a)', ' -<n>                                 Component <n>' 
        print '(a)', ' -xg, --xmgrace                       Plot output with xmgrace' 
+       print '(a)', ' -xgf, --xmgrace-fileout              Save output plot in PNG format' 
        print '(a)', ' -c,  --compare <thresh > <structure> Compare structure to all others' 
        print '(a)', '      --delete                        Delete unwanted structures' 
        print '(a)', ' -g,  --geometry [thresh]             Calculate the atomic geometry for the structures (default 0.1)'