output=optns.output_name,
sync=True)
# 2. build an options object
from optavc.options import Options
options_kwargs = {
'template_file_path': "template.dat",
'energy_regex': r"@DF-RHF Final Energy:\s+(-\d+\.\d+)",
'success_regex': r"\*\*\* P[Ss][Ii]4 exiting successfully.",
'queue': "gen4.q",
'program': "psi4@master",
'input_name': "input.dat",
'output_name': "output.dat",
'submitter': submit
}
options_obj = Options(**options_kwargs)
from optavc.template import TemplateFileProcessor
tfp = TemplateFileProcessor(open("template.dat").read(), options_obj)
from optavc.singlepoint import SinglePoint
singlepoint_obj = SinglePoint(tfp.molecule,
tfp.input_file_object,
options_obj,
path="SP")
singlepoint_obj.write_input()
singlepoint_obj.run()
print(singlepoint_obj.get_energy_from_output()
) # currently, you need to enter DISP2 and run the input
def submit(optns):
vq.submit(optns.queue,
optns.program,
input=optns.input_name,
output=optns.output_name,
sync=True)
# 2. build an options object
options_kwargs = {
'template_file_path': "template.json",
'energy_regex': Bagel_regex.mrci,
'success_regex': "",
'queue': "gen4.q",
'program': "bagel@master",
'input_name': "input.json",
'output_name': "output.dat",
'submitter': submit,
'maxiter': 20,
}
options_obj = Options(**options_kwargs)
tfp = TemplateFileProcessor(open('template.json').read(), options_obj)
singlepoint_obj = SinglePoint(tfp.molecule,
tfp.input_file_object,
options_obj,
path="SP")
singlepoint_obj.write_input()
singlepoint_obj.run()
print(singlepoint_obj.get_energy_from_output())