def objs(keys, prechars=()):
""" Print a set of standard objects
"""
obj_str = ''
for key, prechar in zip(keys, prechars):
obj_str += obj(key, prechar=prechar)
message(obj_str)
def output_keyword_list(es_keyword_dct, thy_dct=None):
""" a
"""
message('Electronic structure level for property:', newline=1)
for key, val in es_keyword_dct.items():
method_str = ''
if key in ('inplvl', 'runlvl'):
method_dct = thy_dct.get(es_keyword_dct[key])
method_str = f'({method_dct["method"]}/{method_dct["basis"]})'
message(f'{key}: {val} ' + method_str)
obj('vspace')
def obj(key, prechar=None):
""" Print some standard object
"""
assert key in LIB_DCT, (f'Object {key} not in library')
obj_str = LIB_DCT[key]
if prechar is not None:
obj_str = addchar(obj_str, prechar, side='pre')
message(obj_str)
def output_keyword_list(es_keyword_dct, thy_dct=None):
""" a
"""
message('Electronic structure level for property:', newline=1)
for key, val in es_keyword_dct.items():
method_str = ''
if key in ('inplvl', 'runlvl'):
method_dct = thy_dct.get(es_keyword_dct[key])
method_str = '({}/{})'.format(method_dct['method'],
method_dct['basis'])
message('{}: {} '.format(key, val) + method_str)
obj('vspace')
def status_message(print_str,
label=None,
path=None,
newline=False,
indent=False):
""" Print a general status message.
"""
if label:
print_str += label
if path:
print_str += ' at {}'.format(path)
message(print_str, newline=newline, indent=indent)
def program_exit(driver):
""" print the header for a program
"""
header_dct = {
'amech': AMECH_EXIT_MSG,
'inp': INP_EXIT_MSG,
'ktp': KTP_EXIT_MSG,
'thermo': THM_EXIT_MSG,
'trans': TRANS_EXIT_MSG,
'es': ES_EXIT_MSG,
'proc': PRINT_EXIT_MSG
}
message(header_dct[driver] + '\n')
def program_header(driver):
""" print the header for a program
"""
header_dct = {
'amech': AMECH_MSG,
'inp': INP_MSG,
'ktp': KTP_MSG,
'thermo': THM_MSG,
'trans': TRANS_MSG,
'es': ES_MSG,
'print': PRINT_MSG
}
message(header_dct[driver])
def runlst(run_inf, run_lst):
""" checks if run lst is a species lst
"""
message('=========================================')
formula, pes_idx, sub_pes_idx = run_inf
if formula != 'SPC':
print_pes(pes_idx+1, formula, sub_pes_idx+1)
for chnl in run_lst:
cidx, rxn = chnl
print_channel(cidx+1, rxn[0], rxn[1])
else:
for i, spc in enumerate(run_lst):
message('Running SPC {}: {}'.format(i+1, spc))
def runlst(run_inf, run_lst):
""" checks if run lst is a species lst
"""
message('=========================================')
formula, pes_idx, sub_pes_idx = run_inf
if formula != 'SPC':
print_pes(pes_idx + 1, formula, sub_pes_idx + 1)
for chnl in run_lst:
cidx, rxn = chnl
print_channel(cidx + 1, rxn[0], rxn[1])
else:
for idx, spc in zip(sub_pes_idx, run_lst):
message(f'Running SPC {idx+1}: {spc}')
def random_cute_animal():
""" Print a picture of a fun, cute animal at random
"""
msg = random.choice([
r"""
_,--._
,' `.
|\ / \ /|
)o),/ ( ,--, ,--, ) \.(o(
/o/// /| |\ \\ \\o\\
/ / |\ \( .----, )/ /| \ \\
| | \o`-/ `--' \-'o/ | |
\ \ `,' `.' / /
\. \ `-' ,'| /\ |`. `-' / ,/
\`. `.__,' / / \ \ `.__,' ,'/
\o\ ,' ,' `. `. /o/
\o`---' ,' `. `---'o/
`.____,' `.____,' """,
r"""
,,, ,,,
;" ^; ;' ",
; s$$$$$$$s ;
, ss$$$$$$$$$$s ,'
;s$$$$$$$$$$$$$$$
$$$$$$$$$$$$$$$$$$
$$$$P""Y$$$Y""W$$$$$
$$$$ 0"$$$"0 $$$$$
$$$$ .$$$$$. $$$$
$$$$$$$$$$$$$$$$$
"Y$$$"'*'"$$$Y"
"$$b.d$$" """,
r"""
_.---~-~-~~-..
.. __. .-~ ~-.
((\ / `}.~ `.
\\\\\ { } / \ \\
(\ \\\\~~ } | } \\
\`.-~-^~ } ,-,. | ) \\
(___, ) _} ( : | / / `.
`----._-~. _\ \ |_ \ / /- _ -.
~~----~~ \ \| ~~--~~~( + / ~-. '--~.
/ / \ \ `~-..__ `~__
__/ / _\ ) `~~---'
.<___.' .<___/ """])
message(msg)
obj('vspace')
def nasa(statement, spc_name=None, path=None):
""" a
"""
obj('vspace')
if statement == 'header':
obj('line_dash')
message('Running Thermochemistry calculations for all species',
newline=1)
elif statement == 'calculate':
message(f'Starting NASA polynomials calculation for {spc_name}')
elif statement == 'fit':
message('Attempting to fit NASA polynomials from',
'200-1000 and 1000-3000 K ranges using\n',
f'temps from MESSPF file:\n {path}.')
def driver_tasks(
run_es, write_messpf, run_messpf, run_nasa,
write_messrate, run_messrate, run_fits, run_trans):
""" a
"""
if run_es:
message(' - ESDriver')
# Add the tasks for the ESDriver
if write_messpf or run_messpf or run_nasa:
message(' - ThermoDriver')
if write_messpf:
message(' - write_messpf')
if run_messpf:
message(' - run_messpf')
if run_nasa:
message(' - run_nasa')
if write_messrate or run_messrate or run_fits:
message(' - kTPDriver')
if write_messrate:
message(' - write_messrate')
if run_messrate:
message(' - run_messrate')
if run_fits:
message(' - run_fits')
if run_trans:
message(' - TransportDriver')
def pes(pes_idx, formula, sub_pes_idx):
""" a
"""
message('Running PES {}: {}, SUB PES {}'.format(pes_idx, formula,
sub_pes_idx),
newline=1)
def host_name():
""" print the host the calculation is running on
"""
host_node = autorun.host_node()
pid = autorun.process_id()
message(HOST_MSG.format(host_node, pid))
def channel(chn_idx, reacs, prods):
""" a
"""
message('Running Channel {}: {} = {}'.format(chn_idx, '+'.join(reacs),
'+'.join(prods)),
indent=1)
def channel(chn_idx, reacs, prods):
""" a
"""
rct_str, prd_str = '+'.join(reacs), '+'.join(prods)
message(f'Running Channel {chn_idx}: {rct_str} = {prd_str}')
def task_footer():
""" a
"""
message('\n' + '--- END TASK ----------------------------------------' +
'--------------------------------------')
def pes(pes_idx, fml, sub_pes_idx):
""" a
"""
message(f'Running PES {pes_idx}: {fml}, SUB PES {sub_pes_idx}',
newline=1)
def results():
""" Print static results method.
"""
message('Results:')
def task_header(tsk, spc_name):
""" a
"""
obj('vspace')
obj('line_dash')
message('Task:', tsk, spc_name, newline=1)
def host_name():
""" print the host the calculation is running on
"""
host_node = _get_host_node()
pid = _get_pid()
message(HOST_MSG.format(host_node, pid))
def output_task_header(tsk):
""" a
"""
obj('vspace')
obj('line_dash')
message('Print Property:', tsk, newline=1)
def program_run_message(prog, path):
""" message for a program
"""
message(f'Run path for {prog}: {path}')
def messpf(statement, path=None):
""" a
"""
# obj('vspace')
if statement == 'write_header':
obj('line_dash')
message('Preparing MESSPF input files for all species', newline=1)
elif statement == 'input_string':
message('MESSPF Input String:')
obj('vspace')
obj('vspace')
elif statement == 'run_header':
obj('line_dash')
message('Running MESSPF calculations for all species', newline=1)
elif statement == 'write_file':
message('Writing MESS input file...')
message(f' - Path: {path}')
elif statement == 'write_output':
message('Writing MESS Output file...')
message(f' - Path: {path}')
elif statement == 'run_file':
message('Running MESS input file...')
message(f' - Path: {path}')
elif statement == 'global_header':
message('Preparing global keywords section for MESS input...')
message(' - Using temperatures and pressures defined by user')
message(' - Using internal AutoMech defaults for other MESS keywords:')
elif statement == 'transfer_section':
message('Preparing energy transfer section for MESS input...')
elif statement == 'well_section':
message('- Determining reference well species...')
elif statement == 'bath_section':
message('- Determining information for the bath species...')
elif statement == 'channel_section':
message('Preparing reaction channel section for MESS input... ')
def program_run_message(prog, path):
""" message for a program
"""
message('Run path for {}:'.format(prog), path)
