示例#1
0
# TransportDriver
if RUN_TRANS:

    printer.program_header('trans')
    
    # Build the elec struct tsk lst
    TRANS_TSK_LST = parser.run.build_run_trans_tsks_lst(
        TRANS_TSK_STR, THY_DCT)

    # Call ThermoDriver for spc in PES
    if RUN_OBJ_DCT['pes']:
        for _, rxn_lst in RUN_PES_DCT.items():
            transdriver.run(
                SPC_DCT,
                THY_DCT,
                rxn_lst,
                TRANS_TSK_LST,
                RUN_INP_DCT
            )
    else:
        for spc in RUN_SPC_LST_DCT:
            print('\nCalculating Transport for species: {}'.format(spc))
        transdriver.run(
            SPC_DCT,
            THY_DCT,
            RUN_SPC_LST_DCT,
            TRANS_TSK_LST,
            RUN_INP_DCT
        )

# kTPDriver
示例#2
0
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')
示例#3
0
        PES_RLST, SPC_RLST,
        THERM_TSKS,
        KMOD_DCT, SMOD_DCT,
        SPC_DCT,
        INP_KEY_DCT['run_prefix'], INP_KEY_DCT['save_prefix']
    )
    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']
    )
示例#4
0
        SPC_RLST,
        THERM_TSKS,
        KMOD_DCT, SMOD_DCT,
        SPC_DCT,
        INP_KEY_DCT['run_prefix'], INP_KEY_DCT['save_prefix']
    )
    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(
            SPC_RLST,
            SPC_DCT,
            THY_DCT,
            TRANS_TSKS,
            INP_KEY_DCT
        )
    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, THY_DCT,
        KMOD_DCT, SMOD_DCT,
        INP_KEY_DCT['run_prefix'], INP_KEY_DCT['save_prefix']
    )