allow args in minimal tests. add opt-disp lane

.github/workflows/CI.yml

@@ -14,6 +14,7 @@ jobs:
       run:
         shell: bash -l {0}
     strategy:
+      fail-fast: false
       matrix:
         cfg:
           - conda-env: psi
@@ -61,6 +62,11 @@ jobs:
             label: ADCC
             runs-on: ubuntu-latest
 
+          - conda-env: opt-disp-psi
+            python-version: 3.8
+            label: optimization-dispersion
+            runs-on: ubuntu-latest
+
           # - conda-env:
           #   python-version:
           #   label:

LICENSE

@@ -1,6 +1,6 @@
 BSD 3-Clause License
 
-Copyright (c) 2017-2020, The Molecular Sciences Software Institute
+Copyright (c) 2017-2021, The Molecular Sciences Software Institute
 All rights reserved.
 
 Redistribution and use in source and binary forms, with or without

devtools/conda-envs/opt-disp-psi.yaml

@@ -0,0 +1,34 @@
+name: test
+channels:
+  - psi4/label/dev
+  - conda-forge
+dependencies:
+  - psi4
+  - blas=*=mkl  # not needed but an example of disuading solver from openblas and old psi
+  - intel-openmp!=2019.5
+
+    # Mixed Tests
+  - dftd3 3.2.1
+  - mp2d >=1.1
+  - gcp
+  - geometric
+  - optking
+  - pymdi
+
+    # Core
+  - python
+  - pyyaml
+  - py-cpuinfo
+  - psutil
+  - qcelemental >=0.13.0
+  - pydantic>=1.0.0
+  - msgpack-python
+
+    # Testing
+  - pytest
+  - pytest-cov
+  - codecov
+
+  - pip
+  - pip:
+    - pyberny

devtools/conda-envs/psi-nightly.yaml

@@ -5,13 +5,6 @@ channels:
 dependencies:
   - psi4
   - blas=*=mkl  # not needed but an example of disuading solver from openblas and old psi
-  - intel-openmp!=2019.5
-
-    # Mixed Tests
-  - dftd3 3.2.1
-  - mp2d >=1.1
-  - gcp
-  - blas=*=mkl  # not needed but an example of disuading solver from openblas and old psi
   - intel-openmp!=2019.5
 
     # Core
@@ -27,7 +20,3 @@ dependencies:
   - pytest
   - pytest-cov
   - codecov
-
-  - pip
-  - pip:
-    - pyberny

qcengine/programs/adcc.py

@@ -84,9 +84,6 @@ def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicRe
         model = input_model.model
         conv_tol = input_model.keywords.get("conv_tol", 1e-6)
 
-        need_one_of_states = {"n_spin_flip", "n_triplets", "n_states", "n_singlets"}
-        if not (need_one_of_states & set(input_model.keywords)):
-            input_model.keywords["n_states"] = 1
 
         if input_model.driver not in ["energy", "properties"]:
             raise InputError(f"Driver {input_model.driver} not implemented for ADCC.")

qcengine/programs/mopac.py

@@ -52,9 +52,6 @@ def get_version(self) -> str:
         return "2016"
 
     def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicResult":
-        """
-        Runs Psi4 in API mode
-        """
         self.found(raise_error=True)
 
         exec_command = self.build_input(input_model, config)

qcengine/tests/test_harness_canonical.py

@@ -11,22 +11,22 @@
 from qcengine.testing import has_program
 
 _canonical_methods = [
-    ("dftd3", {"method": "b3lyp-d3"}),
-    ("qcore", {"method": "pbe", "basis": "6-31G"}),
-    ("molpro", {"method": "hf", "basis": "6-31G"}),
-    ("mopac", {"method": "PM6"}),
-    ("mp2d", {"method": "MP2-DMP2"}),
-    ("nwchem", {"method": "hf", "basis": "6-31G"}),
-    ("openmm", {"method": "openff-1.0.0", "basis": "smirnoff"}),
-    ("psi4", {"method": "hf", "basis": "6-31G"}),
-    ("qchem", {"method": "hf", "basis": "6-31G"}),
-    ("rdkit", {"method": "UFF"}),
-    ("torchani", {"method": "ANI1x"}),
-    ("turbomole", {"method": "pbe", "basis": "6-31G"}),
-    ("xtb", {"method": "GFN2-xTB"}),
-    ("adcc", {"method": "adc2", "basis": "6-31G"}),
-    ("gcp", {"method": "hf3c"}),
-    ("mrchem", {"method": "blyp"}),
+    ("dftd3", {"method": "b3lyp-d3"}, {}),
+    ("qcore", {"method": "pbe", "basis": "6-31G"}, {}),
+    ("molpro", {"method": "hf", "basis": "6-31G"}, {}),
+    ("mopac", {"method": "PM6"}, {}),
+    ("mp2d", {"method": "MP2-DMP2"}, {}),
+    ("nwchem", {"method": "hf", "basis": "6-31G"}, {}),
+    ("openmm", {"method": "openff-1.0.0", "basis": "smirnoff"}, {}),
+    ("psi4", {"method": "hf", "basis": "6-31G"}, {}),
+    ("qchem", {"method": "hf", "basis": "6-31G"}, {}),
+    ("rdkit", {"method": "UFF"}, {}),
+    ("torchani", {"method": "ANI1x"}, {}),
+    ("turbomole", {"method": "pbe", "basis": "6-31G"}, {}),
+    ("xtb", {"method": "GFN2-xTB"}, {}),
+    ("adcc", {"method": "adc2", "basis": "6-31G"}, {"n_triplets": 3}),
+    ("gcp", {"method": "hf3c"}, {}),
+    ("mrchem", {"method": "blyp"}, {"world_prec": 1.e-3}),
 ]
 
 
@@ -37,28 +37,28 @@ def _get_molecule(program):
         return qcng.get_molecule("hydrogen")
 
 
-@pytest.mark.parametrize("program, model", _canonical_methods)
-def test_compute_energy(program, model):
+@pytest.mark.parametrize("program, model, keywords", _canonical_methods)
+def test_compute_energy(program, model, keywords):
     if not has_program(program):
         pytest.skip("Program '{}' not found.".format(program))
 
     molecule = _get_molecule(program)
 
-    inp = AtomicInput(molecule=molecule, driver="energy", model=model)
+    inp = AtomicInput(molecule=molecule, driver="energy", model=model, keywords=keywords)
     ret = qcng.compute(inp, program, raise_error=True)
 
     assert ret.success is True
     assert isinstance(ret.return_result, float)
 
 
-@pytest.mark.parametrize("program, model", _canonical_methods)
-def test_compute_gradient(program, model):
+@pytest.mark.parametrize("program, model, keywords", _canonical_methods)
+def test_compute_gradient(program, model, keywords):
     if not has_program(program):
         pytest.skip("Program '{}' not found.".format(program))
 
     molecule = _get_molecule(program)
 
-    inp = AtomicInput(molecule=molecule, driver="gradient", model=model, extras={"mytag": "something"})
+    inp = AtomicInput(molecule=molecule, driver="gradient", model=model, extras={"mytag": "something"}, keywords=keywords)
     if program in ["adcc"]:
         with pytest.raises(qcng.exceptions.InputError) as e:
             ret = qcng.compute(inp, program, raise_error=True)