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use qcng task_config inquiry #87

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use qcng task_config inquiry #87

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13 changes: 7 additions & 6 deletions optking/compute_wrappers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -22,12 +22,13 @@ class ComputeWrapper:

"""

def __init__(self, molecule, model, keywords, program):
def __init__(self, molecule, model, keywords, program, config=None):

self.molecule = molecule
self.model = model
self.keywords = keywords
self.program = program
self.config = config if config else {}
self.trajectory = []
self.energies = []

Expand Down Expand Up @@ -151,12 +152,12 @@ def _compute(self, driver):

inp = self.generate_schema_input(driver)

local_options = {}
if self.program == "psi4":
import psi4
local_options = self.config #{}
#if self.program == "psi4":
# import psi4

local_options["memory"] = psi4.core.get_memory() / 1000000000
local_options["ncores"] = psi4.core.get_num_threads()
# local_options["memory"] = psi4.core.get_memory() / 1000000000
# local_options["ncores"] = psi4.core.get_num_threads()

ret = qcengine.compute(inp, self.program, True, local_options)
return ret
Expand Down
3 changes: 2 additions & 1 deletion optking/optwrapper.py
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Expand Up @@ -204,12 +204,13 @@ def make_computer(opt_input: dict, computer_type):
qc_input = opt_input["input_specification"]
options = qc_input["keywords"]
model = qc_input["model"]
config = opt_input["input_specification"]["extras"]["_qcengine_local_config"]

if computer_type == "psi4":
# Please note that program is not actually used here
return Psi4Computer(molecule, model, options, program)
elif computer_type == "qc":
return QCEngineComputer(molecule, model, options, program)
return QCEngineComputer(molecule, model, options, program, config)
elif computer_type == "user":
logger.info("Creating a UserComputer")
return UserComputer(molecule, model, options, program)
Expand Down