Biskit :: Xplorer :: Xplorer :: Class Xplorer

Class Xplorer

source code

Prepare and run a xplor job

To Do: Most of this has been abstracted into Executor next thing to do is to subclass Executor and delete redundant parts

Instance Methods

__init__(self, inpFile, xout=None, bin=settings.xplor_bin, node=None, nice=0, log=None, debug=0, verbose=None, **params)

str version(self)
Version of class.

float runXplor(self, finp)
Run Xplor with given inp file and wait until it is finished.

run(self, inp_mirror=None)
Run the callculation.

cleanup(self)
Remove temporary files, override it but call it in the child

parseLog(self)
Parse xplor log into self.logLines

1 isFailed(self)
Calculation completion check.

prepare(self)
called before running xplor, override!

finish(self)
called after normal termination, override!

failed(self)
called after aborted calculation, override!

str generateInp(self, inp, fout)
Replace formatstr place holders in inp by fields of this class.

saveXLog(self, fname)
Save the content of the XPlor log file to a new file.

Method Details

inpFile (str) - file name of inp template
xout (str) - file name of xplor log file (None->discard) (default: None)
bin (str) - file name of xplor binary (default: settings.xplor_bin)
node (str) - host for calculation (None->local) (default: None)
nice (int) - nice level (default: 0)
log (str OR None) - Biskit.LogFile, program log (None->STOUT) (default: None)
debug (0|1) - keep all temporary files (default: 0)
verbose (0|1) - print xplor command to log [log != STDOUT]
params (key=value) - additional key=value pairs for inp file