RUN_SPC_LST_DCT = parser.species.build_run_spc_dct(SPC_DCT, RUN_OBJ_DCT)
else:
ioprinter.error_message('No Proper Run object specified')
sys.exit()
# Build a dictionary of submission scripts (to finish)
# SUB_SCRIPT_DCT = build_sub_script_dct(JOB_PATH)
# Kill run if just printing mechanism is wanted
if RUN_INP_DCT['print_mech']:
ioprinter.obj('vspace')
ioprinter.program_exit('amech')
sys.exit()
# Initialize the filesystem
prefix_fs(RUN_INP_DCT['run_prefix'], RUN_INP_DCT['save_prefix'])
# Print messages describing drivers and tasks running
ioprinter.info_message(
'Drivers and tasks user has requested to be run...', newline=1)
RUN_ES = bool('es' in RUN_JOBS_LST)
RUN_PRINT = bool('print' in RUN_JOBS_LST)
WRITE_MESSPF, RUN_MESSPF, RUN_NASA = parser.run.set_thermodriver(RUN_JOBS_LST)
WRITE_MESSRATE, RUN_MESSRATE, RUN_FITS = parser.run.set_ktpdriver(RUN_JOBS_LST)
RUN_TRANS = bool('transport' in RUN_JOBS_LST)
ioprinter.driver_tasks(
RUN_ES, WRITE_MESSPF, RUN_MESSPF, RUN_NASA,
WRITE_MESSRATE, RUN_MESSRATE, RUN_FITS, RUN_TRANS)
ioprinter.program_exit('inp')
KMOD_DCT, SMOD_DCT = ioparser.models.models_dictionary(
INP_STRS['mod'], THY_DCT)
INP_KEY_DCT = ioparser.run.input_dictionary(INP_STRS['run'])
PES_IDX_DCT = ioparser.run.pes_idxs(INP_STRS['run'])
SPC_IDX_DCT = ioparser.run.spc_idxs(INP_STRS['run'])
TSK_LST_DCT = ioparser.run.tasks(INP_STRS['run'], THY_DCT)
SPC_DCT, GLOB_DCT = ioparser.spc.species_dictionary(
INP_STRS['spc'], INP_STRS['dat'], INP_STRS['geo'], 'csv')
PES_DCT = ioparser.mech.pes_dictionary(
INP_STRS['mech'], 'chemkin', SPC_DCT)
PES_RLST, SPC_RLST = ioparser.rlst.run_lst(
PES_DCT, SPC_DCT, PES_IDX_DCT, SPC_IDX_DCT)
# Build the Run-Save Filesystem Directories
prefix_fs(INP_KEY_DCT['run_prefix'], INP_KEY_DCT['save_prefix'])
# Run Drivers Requested by User
ES_TSKS = TSK_LST_DCT.get('es')
if ES_TSKS is not None:
ioprinter.program_header('es')
esdriver.run(
PES_RLST, SPC_RLST,
ES_TSKS,
SPC_DCT, GLOB_DCT, THY_DCT,
INP_KEY_DCT['run_prefix'], INP_KEY_DCT['save_prefix']
)
ioprinter.program_exit('es')
THERM_TSKS = TSK_LST_DCT.get('thermo')
if THERM_TSKS is not None:
def _mechdriver_main(tmp_dir):
""" Copy of MechDriver bin
"""
# print header message and host name (probably combine into one function)
ioprinter.program_header('amech')
ioprinter.random_cute_animal()
ioprinter.host_name()
# parse all of the input
ioprinter.program_header('inp')
inp_strs = ioparser.read_amech_input(tmp_dir)
thy_dct = ioparser.thy.theory_dictionary(inp_strs['thy'])
kmod_dct, smod_dct = ioparser.models.models_dictionary(
inp_strs['mod'], thy_dct)
inp_key_dct = ioparser.run.input_dictionary(inp_strs['run'])
pes_idx_dct, spc_idx_dct = ioparser.run.chem_idxs(inp_strs['run'])
tsk_lst_dct = ioparser.run.tasks(
inp_strs['run'], inp_strs['mech'], thy_dct)
spc_dct, glob_dct = ioparser.spc.species_dictionary(
inp_strs['spc'], inp_strs['dat'], inp_strs['geo'], 'csv')
pes_dct = ioparser.mech.pes_dictionary(
inp_strs['mech'], 'chemkin', spc_dct)
pes_rlst, spc_rlst = ioparser.rlst.run_lst(
pes_dct, spc_dct, pes_idx_dct, spc_idx_dct)
# build the run-save filesystem directories
prefix_fs(inp_key_dct['run_prefix'], inp_key_dct['save_prefix'])
# run drivers requested by user
es_tsks = tsk_lst_dct.get('es')
if es_tsks is not None:
ioprinter.program_header('es')
esdriver.run(
pes_rlst, spc_rlst,
es_tsks,
spc_dct, glob_dct, thy_dct,
inp_key_dct['run_prefix'], inp_key_dct['save_prefix']
)
ioprinter.program_exit('es')
therm_tsks = tsk_lst_dct.get('thermo')
if therm_tsks is not None:
ioprinter.program_header('thermo')
thermodriver.run(
pes_rlst, spc_rlst,
therm_tsks,
kmod_dct, smod_dct,
spc_dct, thy_dct,
inp_key_dct['run_prefix'], inp_key_dct['save_prefix'], tmp_dir
)
ioprinter.program_exit('thermo')
trans_tsks = tsk_lst_dct.get('trans')
if trans_tsks is not None:
ioprinter.program_header('trans')
if pes_dct:
transdriver.run(
pes_rlst, spc_rlst,
trans_tsks,
smod_dct,
spc_dct, thy_dct,
inp_key_dct['run_prefix'], inp_key_dct['save_prefix']
)
ioprinter.program_exit('trans')
ktp_tsks = tsk_lst_dct.get('ktp')
if ktp_tsks is not None:
ioprinter.program_header('ktp')
ktpdriver.run(
pes_rlst,
ktp_tsks,
spc_dct, glob_dct,
kmod_dct, smod_dct,
inp_key_dct['run_prefix'], inp_key_dct['save_prefix'], tmp_dir
)
ioprinter.program_exit('ktp')
proc_tsks = tsk_lst_dct.get('proc')
if proc_tsks is not None:
ioprinter.program_header('proc')
procdriver.run(
pes_rlst, spc_rlst,
proc_tsks,
spc_dct, thy_dct,
kmod_dct, smod_dct,
inp_key_dct['run_prefix'], inp_key_dct['save_prefix'], tmp_dir
)
ioprinter.program_exit('proc')
# exit program
ioprinter.obj('vspace')
ioprinter.program_exit('amech')