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(' - Path: {}'.format(path))
elif statement == 'write_output':
message('Writing MESS Output file...')
message(' - Path: {}'.format(path))
elif statement == 'run_file':
message('Running MESS input file...')
message(' - Path: {}'.format(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 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 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 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 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, temps=None):
""" a
"""
obj('vspace')
if statement == 'header':
obj('line_dash')
message('Running Thermochemistry calculations for all species',
newline=1)
elif statement == 'calculate':
message(
'Starting NASA polynomials calculation for {}'.format(spc_name))
elif statement == 'fit':
message(
'Attempting to fit NASA polynomials from',
'200-1000 and 1000-3000 K ranges using\n',
'temps from MESSPF file = {}.'.format(' '.join(
('{:.2f}'.format(x) for x in temps))))
def output_task_header(tsk):
""" a
"""
obj('vspace')
obj('line_dash')
message('Print Property:', tsk, newline=1)
def task_header(tsk, spc_name):
""" a
"""
obj('vspace')
obj('line_dash')
message('Task:', tsk, spc_name, newline=1)