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)