def launch(
self
): # this method should probably exist in the superclass API too [bruce 071216 comment]
"""
Launch GAMESS job.
Returns: 0 = Success
1 = Cancelled
2 = Failed
"""
# Get a unique Job Id and the Job Id directory for this run.
from analysis.GAMESS.JobManager import get_job_manager_job_id_and_dir
### this causes an import cycle.
### FIX - pass in an obj providing this func? or just move this func into SimJob.py?
# [bruce 071216 comment]
job_id, job_id_dir = get_job_manager_job_id_and_dir()
self.Job_id = job_id
self.Status = 'Queued'
basename = self.gamessJig.name + "-" + self.gamessJig.gms_parms_info(
'_')
# GAMESS Job INP, OUT and BAT files.
self.job_inputfile = os.path.join(job_id_dir, "%s.inp" % basename)
self.job_outputfile = os.path.join(job_id_dir, "%s.out" % basename)
self.job_batfile = os.path.join(job_id_dir, "%s.bat" % basename)
# Write INP file (in ~/Nanorex/JobManager/Job Id subdirectory)
writegms_inpfile(self.job_inputfile, self.gamessJig)
# Create BAT file (in ~/Nanorex/JobManager/Job Id subdirectory)
## writegms_batfile(self.job_batfile, self)
# Open INP file in editor if user checked checkbox in GAMESS jig properties UI.
# if self.edit_cntl.edit_input_file_cbox.isChecked():
# open_file_in_editor(self.job_inputfile)
self.starttime = time.time() # Save the start time for this job.
# Validate Gamess Program
r = self._validate_gamess_program()
if r: # Gamess program was not valid.
return 1 # Job Cancelled.
try:
if sys.platform == 'win32': # Windows
return self._launch_pcgamess()
else: # Linux or MacOS
return self._launch_gamess()
except:
print_compact_traceback("Exception happened when run gamess")
return
def launch(self): # this method should probably exist in the superclass API too [bruce 071216 comment]
"""
Launch GAMESS job.
Returns: 0 = Success
1 = Cancelled
2 = Failed
"""
# Get a unique Job Id and the Job Id directory for this run.
from analysis.GAMESS.JobManager import get_job_manager_job_id_and_dir
### this causes an import cycle.
### FIX - pass in an obj providing this func? or just move this func into SimJob.py?
# [bruce 071216 comment]
job_id, job_id_dir = get_job_manager_job_id_and_dir()
self.Job_id = job_id
self.Status = 'Queued'
basename = self.gamessJig.name + "-" + self.gamessJig.gms_parms_info('_')
# GAMESS Job INP, OUT and BAT files.
self.job_inputfile = os.path.join(job_id_dir, "%s.inp" % basename)
self.job_outputfile = os.path.join(job_id_dir, "%s.out" % basename)
self.job_batfile = os.path.join(job_id_dir, "%s.bat" % basename)
# Write INP file (in ~/Nanorex/JobManager/Job Id subdirectory)
writegms_inpfile(self.job_inputfile, self.gamessJig)
# Create BAT file (in ~/Nanorex/JobManager/Job Id subdirectory)
## writegms_batfile(self.job_batfile, self)
# Open INP file in editor if user checked checkbox in GAMESS jig properties UI.
# if self.edit_cntl.edit_input_file_cbox.isChecked():
# open_file_in_editor(self.job_inputfile)
self.starttime = time.time() # Save the start time for this job.
# Validate Gamess Program
r = self._validate_gamess_program()
if r: # Gamess program was not valid.
return 1 # Job Cancelled.
try:
if sys.platform == 'win32': # Windows
return self._launch_pcgamess()
else: # Linux or MacOS
return self._launch_gamess()
except:
print_compact_traceback("Exception happened when run gamess")
return
def open_tmp_inputfile(self):
'''Writes a temporary GAMESS inputfile of the current Gamess jig and opens the
file in an editor.
'''
# Make tmp_inputfile filename (i.e. ~/Nanorex/temp/jigname_parms_info.inp)
from platform_dependent.PlatformDependent import find_or_make_Nanorex_subdir
tmpdir = find_or_make_Nanorex_subdir('temp')
basename = self.gamessJig.name + "-" + self.gamessJig.gms_parms_info('_')
tmp_inputfile = os.path.join(tmpdir, "%s.inp" % basename)
# Write INP file (in ~/Nanorex/temp subdirectory)
from analysis.GAMESS.files_gms import writegms_inpfile
writegms_inpfile(tmp_inputfile, self.gamessJig)
from platform_dependent.PlatformDependent import open_file_in_editor
open_file_in_editor(tmp_inputfile)