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jackygrahamez
Unregistered guest
Posted on Monday, January 05, 2009 - 10:43 am:   

Hello, I got back to creating a new interface for additional chemistry packages. Currently I am working on Quantum Espresso.

I started by copying and modifying the cgi & html for the mopac interface. I'm stuck on one problem which I guess I could work around. I am trying to modify the input file. I renamed input.dat to in.in=in_ in the run_qe.cgi which is based on run_mopac.cgi. Still this interface generates an input.dat file



$ grep input_file *qe*
run_qe.cgi:my ($input_file, $output_file) = ("$input_directory/in.in=in_", "$input_directory/output");
run_qe.cgi:-($input_stub = $input_file) =~ s/[^\/]+$/input/;
run_qe.cgi:$ENV{'FOR005'} = $input_file;
run_qe.cgi: open(STDIN, "<$input_file");
$ pwd
/home/boincadm/projects/hydrogen/cgi-bin/webmo
$ grep input_file *qe*
run_qe.cgi:my ($input_file, $output_file) = ("$input_directory/in.in=in_", "$input_directory/output");
run_qe.cgi:-($input_stub = $input_file) =~ s/[^\/]+$/input/;
run_qe.cgi:$ENV{'FOR005'} = $input_file;
run_qe.cgi: open(STDIN, "<$input_file");
$ ls ~/webmo/jshultz/39/
charges connections input.dat input.xyz job_options output.out output.stdout run_log summary zmatrix
$
JR Schmidt
Moderator
Username: Schmidt

Post Number: 66
Registered: 11-2006
Posted on Thursday, January 08, 2009 - 10:47 am:   

The name of the input file is actually determined in the $engine.cgi file, as an argument in the submit_$engine_job subroutine. The name is always of the form 'input'.extension, where extension is an argument that can be set on an engine-by-engine basis.

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