def run_qcschema(input_data, clean=True):
outfile = os.path.join(core.IOManager.shared_object().get_default_path(),
str(uuid.uuid4()) + ".qcschema_tmpout")
core.set_output_file(outfile, False)
print_header()
start_time = datetime.datetime.now()
try:
input_model = qcng.util.model_wrapper(input_data,
qcel.models.AtomicInput)
keep_wfn = input_model.protocols.wavefunction != 'none'
# qcschema should be copied
ret_data = run_json_qcschema(input_model.dict(),
clean,
False,
keep_wfn=keep_wfn)
ret_data["provenance"] = {
"creator": "Psi4",
"version": __version__,
"routine": "psi4.schema_runner.run_qcschema"
}
exit_printing(start_time=start_time, success=True)
ret = qcel.models.AtomicResult(**ret_data,
stdout=_read_output(outfile))
except Exception as exc:
if not isinstance(input_data, dict):
input_data = input_data.dict()
input_data = input_data.copy()
input_data["stdout"] = _read_output(outfile)
ret = qcel.models.FailedOperation(
input_data=input_data,
success=False,
error={
'error_type':
type(exc).__name__,
'error_message':
''.join(traceback.format_exception(*sys.exc_info())),
})
atexit.register(_quiet_remove, outfile)
return ret
def run_qcschema(
input_data: Union[Dict[str, Any], qcel.models.AtomicInput],
clean: bool = True,
postclean: bool = True
) -> Union[qcel.models.AtomicResult, qcel.models.FailedOperation]:
"""Run a quantum chemistry job specified by :py:class:`qcelemental.models.AtomicInput` **input_data** in |PSIfour|.
Parameters
----------
input_data
Quantum chemistry job in either AtomicInput class or dictionary form.
clean
Reset global QCVariables, options, and scratch files to default state.
postclean
When ``False``, *remove* the output file since absorbed into AtomicResult.
When ``True``, simply *close* the output file. True is useful when calling
from a Psi4 session to avoid removing the parent Psi4's output file.
Returns
-------
qcelemental.models.AtomicResult
Full record of quantum chemistry calculation, including output text. Returned upon job success.
qcelemental.models.FailedOperation
Record to diagnose calculation failure, including output text and input specification. Returned upon job failure.
"""
outfile = os.path.join(core.IOManager.shared_object().get_default_path(),
str(uuid.uuid4()) + ".qcschema_tmpout")
core.set_output_file(outfile, False)
print_header()
start_time = datetime.datetime.now()
try:
input_model = qcng.util.model_wrapper(input_data,
qcel.models.AtomicInput)
# Echo the infile on the outfile
core.print_out("\n ==> Input QCSchema <==\n")
core.print_out(
"\n--------------------------------------------------------------------------\n"
)
core.print_out(pp.pformat(json.loads(input_model.json())))
core.print_out(
"\n--------------------------------------------------------------------------\n"
)
keep_wfn = input_model.protocols.wavefunction != 'none'
# qcschema should be copied
ret_data = run_json_qcschema(input_model.dict(),
clean,
False,
keep_wfn=keep_wfn)
ret_data["provenance"].update({
"creator":
"Psi4",
"version":
__version__,
"routine":
"psi4.schema_runner.run_qcschema"
})
ret_data["native_files"]["input"] = json.dumps(json.loads(
input_model.json()),
indent=1)
exit_printing(start_time=start_time, success=True)
ret = qcel.models.AtomicResult(**ret_data,
stdout=_read_output(outfile))
except Exception as exc:
if not isinstance(input_data, dict):
input_data = input_data.dict()
input_data = input_data.copy()
input_data["stdout"] = _read_output(outfile)
ret = qcel.models.FailedOperation(
input_data=input_data,
success=False,
error={
'error_type':
type(exc).__name__,
'error_message':
''.join(traceback.format_exception(*sys.exc_info())),
})
_clean_psi_output(postclean, outfile)
return ret