Commit 6a8b695a authored by Bonan Zhu's avatar Bonan Zhu

Updated the patch file

parent 3af84ce7
--- src/cryan/src/cryan.f90 2018-07-06 19:26:36.000000000 +0100
+++ ../../airss/src/cryan/src/cryan.f90 2019-08-16 14:41:14.819402000 +0100
--- 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 15:04:16.338785900 +0100
@@ -108,6 +108,7 @@
logical :: cluster=.false.
logical :: have_c=.false.
......@@ -8,7 +8,7 @@
logical :: have_spin=.false.
logical :: have_dos=.false.
logical :: long=.false.
@@ -2606,6 +2610,19 @@
@@ -2606,6 +2607,21 @@
end if
endif
......@@ -21,7 +21,7 @@
+ write (stderr,'(a)') trim(ctemp)
+ stop
+ end if
+ ctemp='Saved figure in hull.png'
+ ctemp='Figure saved in hull.png'
+ write (stderr,'(a)') trim(ctemp)
+ endif
+
......@@ -30,7 +30,7 @@
else if(num_points.eq.3) then
call write_ternary()
@@ -2621,6 +2638,18 @@
@@ -2621,6 +2637,20 @@
end if
endif
......@@ -43,7 +43,7 @@
+ write (stderr,'(a)') trim(ctemp)
+ stop
+ end if
+ ctemp='Saved figure in ternary.png'
+ ctemp='Figure saved in ternary.png'
+ write (stderr,'(a)') trim(ctemp)
+ endif
+
......@@ -51,7 +51,7 @@
call write_ternary_R()
else if(num_points.eq.4) then
@@ -3775,7 +3873,9 @@
@@ -3775,7 +3805,9 @@
num_tasks=num_tasks+1
task(num_tasks)='phull'
case('-xg','--xmgrace')
......@@ -62,13 +62,12 @@
case('-1')
na=na+1
read(argbuff(na),*,err=106) comp_1
@@ -3928,7 +4032,9 @@
@@ -3928,7 +3960,9 @@
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)', ' -v, --vector Output a descriptor vector'
print '(a)', ' --delete Delete unwanted structures'
print '(a)', ' -g, --geometry [thresh] Calculate the atomic geometry for the structures (default 0.1)'
print '(a)', ' -n, --num_units Only report structures with n separate units (default -1)'
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