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Commits (9)
......@@ -2,5 +2,12 @@ AIRSS Demostration
------------------
[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gl/airss%2Fairss-demo/master?urlpath=terminals/1)
This repository defines a binder environment for running interactive demostrations for Ab-initio Random Structure Searching.
This repository defines a binder environment for running interactive demonstrations for Ab-initio Random Structure Searching.
Click the badge above to launch a cloud hosted Jupyter notebook environment with AIRSS pre-installed.
You can explore the examples and see the structure searching in action.
Note
----
The link takes you directly to a terminal. Some basic knowledge of Linux command line (bash) is needed to run the samples.
You can still browse the examples in the browser-based file explorer by click the Jupyter logo at top left.
Please allow up to to 1 minute for the server to start. If no pre-built image is avaliable, it may take up to 5 minutes for the initial building process.
--- 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
@@ -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 +2610,19 @@
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
+ endif
+
+
+
else if(num_points.eq.3) then
call write_ternary()
@@ -2621,6 +2638,18 @@
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
+ endif
+
+
call write_ternary_R()
else if(num_points.eq.4) then
@@ -3775,7 +3873,9 @@
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
@@ -3928,7 +4032,9 @@
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)'
#!/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
......@@ -27,10 +28,15 @@ cat >> $HOME/.bashrc << EOM
cd examples
# Print AIRSS banner
head -n 10 $HOME/airss/README
# Customize the prompt
PS1="${debian_chroot:+($debian_chroot)}[email protected]:\w\$"
echo ""
# Print a list of examples
echo -e "List of AIRSS examples that can be run now:\n"
head -n 14 $HOME/examples/README
echo -e "See README for a full list of examples\n"
echo -e 'See README file at this directoy for a full list of examples\n'
echo -e 'To read the overall README, use: less ~/airss/README\n'
echo -e 'To get started, please read about the first example with: less 1.1/README\n'
echo -e 'Hint: Click the Jupyter Logo at the top left to browse the files\n'
EOM