def main():
import re
from sys import path as python_path
from os.path import exists
from argparse import ArgumentParser
from pylada import jobfolder
from pylada.process.mpi import create_global_comm
import pylada
# below would go additional imports.
parser = ArgumentParser( prog="runone", description = re.sub("\\s+", " ", __doc__[1:]))
parser.add_argument('--bugLev', dest="bugLev", default=0, type=int,\
help="Debug level.")
parser.add_argument('--testValidProgram', dest="testValidProgram",
default=None, type=str,
help="testValidProgram")
parser.add_argument( "--jobid", dest="names", nargs='+', type=str, \
help="Job name", metavar="N" )
parser.add_argument( "--ppath", dest="ppath", default=None, \
help="Directory to add to python path",
metavar="Directory" )
parser.add_argument('--nbprocs', dest="nbprocs", default=pylada.default_comm['n'], type=int,\
help="Number of processors with which to launch job.")
parser.add_argument('--ppn', dest="ppn", default=pylada.default_comm['ppn'], type=int,\
help="Number of processors with which to launch job.")
parser.add_argument('--timeout', dest="timeout", default=300, type=int,\
help="Time to wait for job-dictionary to becom available "
"before timing out (in seconds). A negative or null "
"value implies forever. Defaults to 5mn.")
parser.add_argument('pickle', metavar='FILE', type=str, help='Path to a job-folder.')
try: options = parser.parse_args()
except SystemExit: return
from pylada.misc import setBugLev
setBugLev( options.bugLev) # set global debug level
from pylada.misc import bugLev # must import after calling setBugLev
from pylada.misc import setTestValidProgram
tstPgm = options.testValidProgram
if tstPgm.lower() == 'none': tstPgm = None
setTestValidProgram( tstPgm)
from pylada.misc import testValidProgram
# additional path to look into.
if options.ppath is not None: python_path.append(options.ppath)
if not exists(options.pickle):
print "Could not find file {0}.".format(options.pickle)
return
# Set up mpi processes.
pylada.default_comm['ppn'] = options.ppn
pylada.default_comm['n'] = options.nbprocs
if testValidProgram == None:
create_global_comm(options.nbprocs) # Sets pylada.default_comm
else:
pylada.default_comm = None # use testValidProgram
timeout = None if options.timeout <= 0 else options.timeout
jobfolder = jobfolder.load(options.pickle, timeout=timeout)
print ' ipy/lau/scattered_script: jobfolder: ', jobfolder
print ' ipy/lau/scattered_script: options: ', options
for name in options.names:
if bugLev >= 1:
print ' ipy/lau/scattered_script: testValidProgram: %s' \
% ( testValidProgram,)
print ' ipy/lau/scattered_script: name: %s' % ( name,)
print ' ipy/lau/scattered_script: jobfolder[name]: %s' \
% ( jobfolder[name],)
print ' ipy/lau/scattered_script: type(jobfolder[name]): %s' \
% ( type(jobfolder[name]),)
print ' ipy/lau/scattered_script: jobfolder[name].compute: %s' \
% ( jobfolder[name].compute,)
print ' ipy/lau/scattered_script: type(jobfolder[name].compute): %s' \
% ( type(jobfolder[name].compute),)
print ' ipy/lau/scattered_script: before compute for name: %s' \
% ( name,)
comm = pylada.default_comm
if testValidProgram != None: comm = None
jobfolder[name].compute(comm=comm, outdir=name)
if bugLev >= 1:
print ' ipy/lau/scattered_script: after compute for name: %s' \
% ( name,)
from pylada.misc import bugLev
from pylada.misc import setTestValidProgram
if bugLev >= 1:
print "test/hi/inputCif: entry"
useInputCif = True # flag used by test.py
vasp = Relax()
if bugLev >= 1:
print "test/hi/inputCif: === vasp ===\n%s\n=== end vasp ===" % (vasp,)
vasp.program = os.path.expanduser("~/pyladaExec.sh") # default vasp program
vasp.has_nlep = True
setTestValidProgram(None)
vasp.prec = "accurate"
vasp.ediff = 6.0e-5 # total, not per atom
vasp.encut = 340.0
vasp.npar = 8
vasp.ncore = 1
vasp.lplane = True
vasp.addgrid = True
vasp.ismear = "gaussian"
vasp.sigma = 0.01
vasp.isym = 0
vasp.set_symmetries = "off"
vasp.kpoints = "\n0\nAuto\n20"
