data_hoh
# This is a hypotheical example how DFT computation inputs 
# could be captured in CIF.
# S.G. 2014-07-31
loop_
_tcod_computation_details_file_id
_tcod_computation_details_file_role
_tcod_computation_details_file_name
_tcod_computation_details_file_url
_tcod_computation_details_file_contents
0 main_script 'run.sh'
.
;#! /bin/sh
# Any pre-computations (relaxation, etc.) can be specified here if 
# needed...

# The pre-defined role of the file makes automatic handling possible.

# Users will not need to type the info, TCOD scripts should extract
# the necessary data from the uploaded logs and inputs :)

abinit abinit.files

# A care should be taken with executable content to prevent hacker 
# attacks -- generic shell script may only be run in a well-isolated
# "sandbox"; known QM codes should be run after checking input files
# for potential shell or other escapes -- 
# to prevent "';) DROP TABLE STUDENTS --"
# as in http://xkcd.com/327/ :)
;
1 file_list 'abinit.files'
http://www.crystallography.net/tcod/99999999/abinit.files
;a99999999.inp
a99999999.out
a99999999i
a99999999o
a99999999
01h.pbe_hgh
08o.pbe_hgh
;
2 code_input 'a99999999.inp'
http://www.crystallography.net/tcod/99999999/abinit.inp
;... INP file could be quoted here ...
;
3 pseudopotential '01h.pbe_hgh'
ftp://ftp.abinit.org/pub/abinitio/Psps/GGA_HGH/01h.pbe_hgh
;... Quote here the file if a license permits ...
;
4 pseudopotential '08o.pbe_hgh'
ftp://ftp.abinit.org/pub/abinitio/Psps/GGA_HGH/08o.pbe_hgh
;... Quote here the file if a license permits ...
;
