Do not assume "method" keyword argument specified in vdWHandler 0.3 (…

…#1689) * Do not assume "method" keyword argument specified * Update release history --------- Co-authored-by: Jeff Wagner <[email protected]>
openforcefield · Aug 8, 2023 · 91120f4 · 91120f4
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diff --git a/docs/releasehistory.md b/docs/releasehistory.md
@@ -6,12 +6,15 @@ Releases follow the `major.minor.micro` scheme recommended by [PEP440](https://w
 * `minor` increments add features but do not break API compatibility
 * `micro` increments represent bugfix releases or improvements in documentation
 
+
 ## 0.14.3
 
 ### Bugfixes
 
+- [PR #1689](https://github.com/openforcefield/openff-toolkit/pull/1689): Fixes [#1688](https://github.com/openforcefield/openff-toolkit/issues/1688) in which automatic up-conversion of version 0.3 of `vdWHandler` created via the Python API errored out if `method` was not specified.
 - [PR #1690](https://github.com/openforcefield/openff-toolkit/pull/1690): Fixes a circular-import bug that occurs when attempting to print a "no cheminformatics toolkits available" warning. 
 
+
 ## 0.14.2
 
 ### Behavior changes

diff --git a/openff/toolkit/_tests/test_parameters.py b/openff/toolkit/_tests/test_parameters.py
@@ -1759,6 +1759,15 @@ def test_upconversion(self):
             # https://github.com/openforcefield/openff-toolkit/issues/1680
             pytest.skip("ParameterAttribute.__delete__ not implemented")
 
+    def test_issue_1668(self):
+        """Reproduce https://github.com/openforcefield/openff-toolkit/issues/1688"""
+        handler1 = vdWHandler(version=0.3)
+        handler2 = vdWHandler(version=0.3, method="cutoff")
+
+        assert handler1.version == handler2.version
+        assert handler1.periodic_method == handler2.periodic_method
+        assert handler1.nonperiodic_method == handler2.nonperiodic_method
+
     def test_upconversion_unknown_kwarg(self):
         with pytest.raises(
             NotImplementedError,

diff --git a/openff/toolkit/typing/engines/smirnoff/parameters.py b/openff/toolkit/typing/engines/smirnoff/parameters.py
@@ -2834,7 +2834,7 @@ def __init__(self, **kwargs):
             logger.info("Attempting to up-convert vdW section from 0.3 to 0.4")
 
             # This is the only supported value of "method" is version 0.3
-            if kwargs.get("method") == "cutoff":
+            if kwargs.get("method") in ("cutoff", None):
                 kwargs["periodic_method"] = "cutoff"
                 kwargs["nonperiodic_method"] = "no-cutoff"
                 kwargs["version"] = 0.4