Commit d4ef1a59 authored by Bonan Zhu's avatar Bonan Zhu

Added patch file for cryan to save xmgrace plot in PNG

Also updated the link to download AIRSS to avoid rerouting though bit.ly
parent 278127cb
--- 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 PNG -hardcopy -printfile hull.png"
+ 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.png'
+ 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 PNG -hardcopy -printfile ternary.png"
+ 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.png'
+ 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)'
#!/bin/bash
set -e
AIRSS_URL='http://bit.ly/2KtvEWU'
AIRSS_URL='https://www.mtg.msm.cam.ac.uk/files/airss-0.9.1.tgz'
curl -L -o AIRSS.tgz $AIRSS_URL
tar zxf AIRSS.tgz
rm AIRSS.tgz
mv airss-* airss
cd airss
export FC=gfortran
# Path cryan so that -xg saves to PNG
patch src/cryan/src/cryan.f90 ../cryan_patch
make all
make install
......
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