Add custom convergence options and --converge maxiter to `Geometric…

…Procedure` (#314)

* updating documentation and field options to allow custom criteria

* adding validator for custom convergence criteria

* adding validator to resolve conflicts between convergence_set and converge

* remove unused convergence options from final optimization keyword dict

* [pre-commit.ci] auto fixes from pre-commit.com hooks

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* changing to is instance

* adding unit test for custom convergence options

* [pre-commit.ci] auto fixes from pre-commit.com hooks

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* trying to fix test

* [pre-commit.ci] auto fixes from pre-commit.com hooks

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* trying to fix test

* actually fixing test

* [pre-commit.ci] auto fixes from pre-commit.com hooks

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* one last update to test to ensure it only converges due to maxiter

* Fix docs builds

* Use `plotly =5` in examples

* Test now parses GeomeTRIC output to ensure convergence options are passed

* moving geometric procedure validation error tests to their own file

* [pre-commit.ci] auto fixes from pre-commit.com hooks

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* adding custom exceptions for Geometric convergence validation errors

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* Lint

* Update dependencies

* Let docs build broken

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Matthew W. Thompson <mattwthompson@protonmail.com>

devtools/conda-envs/basic.yaml

@@ -39,14 +39,13 @@ dependencies:
   # this should be changed to openff-toolkit-base
 
   - openff-toolkit
-  - openff-units >=0.2.1
+  - openff-units ~=0.2.1
   - pydantic >1.10.17,<3
   - pyyaml
   - torsiondrive
   - basis_set_exchange
   - typing-extensions
   - h5py>=3.6.0
-  - psycopg2        # for qcfractal to pip-install without issue
 
   # Optional
   - openmmforcefields

devtools/conda-envs/docs.yaml

@@ -27,6 +27,7 @@ dependencies:
     # Standard dependencies
 
   - openff-toolkit-base
+  - openff-units =0.2
   - rdkit
   - pydantic
   - pyyaml

devtools/conda-envs/psi4.yaml

@@ -36,7 +36,7 @@ dependencies:
   ### Core dependencies.
 
   - openff-toolkit-base
-  - openff-units >=0.2.1
+  - openff-units ~=0.2.1
   - rdkit
   - pydantic >1.10.17,<3
   - pyyaml
@@ -50,6 +50,4 @@ dependencies:
   - openff-fragmenter-base >=0.2.0
   - openmm
 
-  - pint=0.21
-  - openff-units=0.2.1
   - postgresql

openff/qcsubmit/_tests/test_procedures.py

@@ -0,0 +1,197 @@
+import pytest
+
+from openff.qcsubmit._pydantic import ValidationError
+from openff.qcsubmit.procedures import GeometricProcedure
+
+
+@pytest.mark.parametrize(
+    "convergence_set",
+    [
+        pytest.param(
+            "GAU",
+            id="Default convergence_set value",
+        ),
+        pytest.param(
+            "GAU_VERYTIGHT",
+            id="Very tight convergence_set value",
+        ),
+        pytest.param(
+            "TURBOMOLE",
+            id="Turbomole convergence_set value",
+        ),
+    ],
+)
+def test_convergence_set(convergence_set):
+    """
+    Test that the convergence_set is set correctly.
+    """
+    procedure = GeometricProcedure(convergence_set=convergence_set)
+    assert procedure.convergence_set == convergence_set
+    assert procedure.get_optimzation_keywords()["convergence_set"] == convergence_set
+    assert "converge" not in procedure.get_optimzation_keywords()
+
+
+@pytest.mark.parametrize(
+    "conv_keywords",
+    [
+        pytest.param(
+            (
+                "CUSTOM",
+                [
+                    "energy",
+                    "1e-8",
+                ],
+            ),
+            id="Just energy",
+        ),
+        pytest.param(
+            (
+                "CUSTOM",
+                [
+                    "grms",
+                    "3e-4",
+                    "energy",
+                    "1e-6",
+                    "drms",
+                    "1.2e-3",
+                    "gmax",
+                    "4.5e-4",
+                    "dmax",
+                    "1.8e-3",
+                ],
+            ),
+            id="All specified, out of order",
+        ),
+        pytest.param(
+            (
+                "CUSTOM",
+                ["grms", "3e-4", "energy", "1e-6"],
+            ),
+            id="Two specified",
+        ),
+    ],
+)
+def test_custom_converge(conv_keywords):
+    """
+    Test that the custom convergence criteria is set correctly.
+    """
+    convergence_set, converge = conv_keywords
+    procedure = GeometricProcedure(convergence_set=convergence_set, converge=converge)
+    assert procedure.converge == converge
+    assert procedure.get_optimzation_keywords()["converge"] == converge
+    assert "convergence_set" not in procedure.get_optimzation_keywords()
+
+
+@pytest.mark.parametrize(
+    "conv_keywords",
+    [
+        pytest.param(
+            ("CUSTOM", ["energy", "1e-8", "maxiter"], 3),
+            id="Custom + maxiter",
+        ),
+        pytest.param(
+            ("GAU_VERYTIGHT", ["maxiter"], 3),
+            id="Regular + maxiter",
+        ),
+    ],
+)
+def test_converge_maxiter(conv_keywords):
+    """
+    Test that --converge maxiter works with both custom convergence options and convergence_set.
+    """
+    convergence_set, converge, maxiter = conv_keywords
+    procedure = GeometricProcedure(
+        convergence_set=convergence_set, converge=converge, maxiter=maxiter
+    )
+    assert procedure.converge == converge
+    assert procedure.get_optimzation_keywords()["converge"] == converge
+    assert procedure.convergence_set == convergence_set
+    if convergence_set != "CUSTOM":
+        assert (
+            procedure.get_optimzation_keywords()["convergence_set"] == convergence_set
+        )
+    else:
+        assert "convergence_set" not in procedure.get_optimzation_keywords()
+    assert procedure.maxiter == maxiter
+    assert procedure.get_optimzation_keywords()["maxiter"] == maxiter
+
+
+@pytest.mark.parametrize(
+    "converge",
+    [
+        pytest.param(
+            "GAU",
+        ),
+        pytest.param(
+            ["energy", 1e-8],
+        ),
+        pytest.param(["hello", "1e-8"]),
+        pytest.param(["energy", "grms", "maxiter"]),
+        pytest.param(["energy", "1e-8", "maxiter", "5"]),
+        pytest.param(["energy", "hello"]),
+        pytest.param(["GAU", "maxiter"]),
+    ],
+)
+def test_converge_validation_errors(converge):
+    """
+    Make sure that invalid values of converge raise a ValidationError
+    """
+    with pytest.raises(ValidationError):
+        GeometricProcedure(converge=converge)
+
+
+@pytest.mark.parametrize(
+    "convergence_set",
+    [
+        pytest.param(
+            "HELLO",
+        ),
+        pytest.param("GAU maxiter"),
+    ],
+)
+def test_convergence_set_validation_errors(convergence_set):
+    """
+    Make sure that invalid values of convergence_set raise a ValidationError
+    """
+    with pytest.raises(ValidationError):
+        GeometricProcedure(convergence_set=convergence_set)
+
+
+def test_convergence_set_attribute_error():
+    """
+    Make sure that an AttributeError is raised if the user tries to set a converge list as convergence_set
+    """
+    with pytest.raises(AttributeError):
+        GeometricProcedure(convergence_set=["energy", "1e-8"])
+
+
+@pytest.mark.parametrize(
+    "conv_keywords",
+    [
+        pytest.param(
+            (
+                "CUSTOM",
+                ["maxiter"],
+            ),
+            id="Custom but just maxiter",
+        ),
+        pytest.param(
+            ("CUSTOM", []),
+            id="Custom with empty list",
+        ),
+        pytest.param(
+            (
+                "GAU",
+                ["energy", "1e-8"],
+            ),
+            id="Regular convergence_set but custom converge also provided",
+        ),
+    ],
+)
+def test_both_validation_errors(conv_keywords):
+    """
+    Make sure that if incompatible values of converge and convergence_set are set, a ValidationError is raised
+    """
+    convergence_set, converge = conv_keywords
+    with pytest.raises(ValidationError):
+        GeometricProcedure(convergence_set=convergence_set, converge=converge)