diff --git a/README.md b/README.md index 55bcaa2ac..49eb46beb 100644 --- a/README.md +++ b/README.md @@ -25,7 +25,7 @@ H 0.0 -1.494 1.027 H 0.0 1.494 1.027 """) ->>> inp = qcel.models.ResultInput( +>>> inp = qcel.models.AtomicInput( molecule=mol, driver="energy", model={"method": "SCF", "basis": "sto-3g"}, diff --git a/qcengine/testing.py b/qcengine/testing.py index b1abc7174..f648debea 100644 --- a/qcengine/testing.py +++ b/qcengine/testing.py @@ -90,7 +90,7 @@ class Config(qcng.programs.ProgramHarness.Config): def found(raise_error: bool = False) -> bool: return True - def compute(self, input_data: 'ResultInput', config: 'JobConfig') -> 'Result': + def compute(self, input_data: 'AtomicInput', config: 'JobConfig') -> 'AtomicResult': self.ncalls += 1 mode = self.iter_modes.pop(0) @@ -102,7 +102,7 @@ def compute(self, input_data: 'ResultInput', config: 'JobConfig') -> 'Result': grad = [0, 0, -grad_value, 0, 0, grad_value] if mode == "pass": - return qcel.models.Result( + return qcel.models.AtomicResult( **{ **input_data.dict(), **{ diff --git a/qcengine/tests/test_cli.py b/qcengine/tests/test_cli.py index ed1dfd9ec..f33fb92b7 100644 --- a/qcengine/tests/test_cli.py +++ b/qcengine/tests/test_cli.py @@ -4,7 +4,7 @@ import sys from typing import List -from qcelemental.models import OptimizationInput, ResultInput +from qcelemental.models import AtomicInput, OptimizationInput from qcengine import cli, get_molecule, testing, util @@ -63,7 +63,7 @@ def check_result(stdout): assert output["provenance"]["creator"].lower() == "psi4" assert output["success"] is True - inp = ResultInput(molecule=get_molecule("hydrogen"), + inp = AtomicInput(molecule=get_molecule("hydrogen"), driver="energy", model={"method": "hf", "basis": "6-31G"}) diff --git a/qcengine/tests/test_harness_canonical.py b/qcengine/tests/test_harness_canonical.py index c318e3bbd..343a39d96 100644 --- a/qcengine/tests/test_harness_canonical.py +++ b/qcengine/tests/test_harness_canonical.py @@ -6,7 +6,7 @@ import numpy as np import pytest -from qcelemental.models import Molecule, ResultInput +from qcelemental.models import AtomicInput, Molecule import qcengine as qcng from qcengine import testing @@ -30,7 +30,7 @@ def test_compute_energy(program, model): if not testing.has_program(program): pytest.skip("Program '{}' not found.".format(program)) - inp = ResultInput(molecule=qcng.get_molecule("hydrogen"), driver="energy", model=model) + inp = AtomicInput(molecule=qcng.get_molecule("hydrogen"), driver="energy", model=model) ret = qcng.compute(inp, program, raise_error=True) assert ret.success is True @@ -42,7 +42,7 @@ def test_compute_gradient(program, model): if not testing.has_program(program): pytest.skip("Program '{}' not found.".format(program)) - inp = ResultInput(molecule=qcng.get_molecule("hydrogen"), + inp = AtomicInput(molecule=qcng.get_molecule("hydrogen"), driver="gradient", model=model, extras={"mytag": "something"}) @@ -73,7 +73,7 @@ def test_compute_bad_models(program, model): adriver = model.pop("driver", "energy") amodel = model - inp = ResultInput(molecule=qcng.get_molecule("hydrogen"), driver=adriver, model=amodel) + inp = AtomicInput(molecule=qcng.get_molecule("hydrogen"), driver=adriver, model=amodel) with pytest.raises(qcng.exceptions.InputError) as exc: ret = qcng.compute(inp, program, raise_error=True)