more model names changes

AlexHeide · Nov 12, 2019 · 5608093 · 5608093
1 parent c9c8172
commit 5608093
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Showing 4 changed files with 9 additions and 9 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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)