Update experimental tag on examples, tests

.github/workflows/examples.yaml

@@ -30,7 +30,6 @@ jobs:
 
     env:
       OE_LICENSE: ${{ github.workspace }}/oe_license.txt
-      INTERCHANGE_EXPERIMENTAL: "1"
 
     steps:
     - uses: actions/checkout@v4

docs/using/experimental.md

@@ -9,8 +9,6 @@ In order to facilitate testing these features, though, they are included in the
 See each function's docstring for more detailed information.
 
 * `Interchange.from_gromacs`: Import data from GROMACS files.
-* `Interchange.from_openmm`: Import data from OpenMM objects.
-* `Interchange.__add__`: Combine two `Interchange` objects (this is called under the hood when using the `+` operator with two `Interchange` objects).
 
 ## Using experimental features
 

openff/interchange/_tests/unit_tests/components/test_interchange.py

@@ -410,9 +410,7 @@ def test_from_gromacs_error(self):
             Interchange.from_gromacs()
 
     @skip_if_missing("openmm")
-    def test_from_openmm_called(self, monkeypatch, simple_interchange):
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
+    def test_from_openmm_called(self, simple_interchange):
         topology = simple_interchange.to_openmm_topology()
         system = simple_interchange.to_openmm()
         positions = simple_interchange.positions

openff/interchange/_tests/unit_tests/interop/openmm/_import/test_compat.py

@@ -12,9 +12,7 @@
 
 class TestUnsupportedCases:
     @pytest.mark.filterwarnings("ignore:.*are you sure you don't want to pass positions")
-    def test_error_topology_mismatch(self, monkeypatch, sage_unconstrained, ethanol):
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
+    def test_error_topology_mismatch(self, sage_unconstrained, ethanol):
         topology = ethanol.to_topology()
         topology.box_vectors = Quantity([4, 4, 4], "nanometer")
 
@@ -37,9 +35,7 @@ def test_error_topology_mismatch(self, monkeypatch, sage_unconstrained, ethanol)
                 topology=other_topology.to_openmm(),
             )
 
-    def test_found_virtual_sites(self, monkeypatch, tip4p, water):
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
+    def test_found_virtual_sites(self, tip4p, water):
         topology = water.to_topology()
         topology.box_vectors = Quantity([4, 4, 4], "nanometer")
 
@@ -54,9 +50,7 @@ def test_found_virtual_sites(self, monkeypatch, tip4p, water):
                 topology=topology.to_openmm(),
             )
 
-    def test_missing_positions_warning(self, monkeypatch, sage, water):
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
+    def test_missing_positions_warning(self, sage, water):
         topology = water.to_topology()
         topology.box_vectors = Quantity([4, 4, 4], "nanometer")
 

openff/interchange/_tests/unit_tests/interop/openmm/_import/test_import.py

@@ -21,9 +21,7 @@
 
 @skip_if_missing("openmm")
 class TestFromOpenMM:
-    def test_simple_roundtrip(self, monkeypatch, sage_unconstrained, ethanol):
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
+    def test_simple_roundtrip(self, sage_unconstrained, ethanol):
         ethanol.generate_conformers(n_conformers=1)
 
         interchange = Interchange.from_smirnoff(
@@ -70,12 +68,9 @@ def simple_system(self):
     @pytest.mark.parametrize("as_argument", [False, True])
     def test_different_ways_to_process_box_vectors(
         self,
-        monkeypatch,
         as_argument,
         simple_system,
     ):
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
         topology = Molecule.from_smiles("C").to_topology()
 
         if as_argument:
@@ -97,12 +92,9 @@ def test_different_ways_to_process_box_vectors(
 
     def test_topology_and_system_box_vectors_differ(
         self,
-        monkeypatch,
         simple_system,
     ):
         """Ensure that, if box vectors specified in the topology and system differ, those in the topology are used."""
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
         topology = Molecule.from_smiles("C").to_topology()
         topology.box_vectors = Quantity([4, 5, 6], unit.nanometer)
 
@@ -113,9 +105,7 @@ def test_topology_and_system_box_vectors_differ(
 
         assert numpy.diag(box.m_as(unit.nanometer)) == pytest.approx([4, 5, 6])
 
-    def test_openmm_roundtrip_metadata(self, monkeypatch, sage):
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
+    def test_openmm_roundtrip_metadata(self, sage):
         # Make an example OpenMM Topology with metadata.
         # Here we use OFFTK to make the OpenMM Topology, but this could just as easily come from another source
         ethanol = Molecule.from_smiles("CCO")
@@ -156,12 +146,10 @@ def test_openmm_roundtrip_metadata(self, monkeypatch, sage):
             assert atom.metadata["residue_name"] == "BNZ"
 
     @pytest.mark.slow
-    def test_openmm_native_roundtrip_metadata(self, monkeypatch, sage):
+    def test_openmm_native_roundtrip_metadata(self, sage):
         """
         Test that metadata is the same whether we load a PDB through OpenMM+Interchange vs. Topology.from_pdb.
         """
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
         pdb = openmm.app.PDBFile(
             get_data_file_path(
                 "ALA_GLY/ALA_GLY.pdb",
@@ -185,15 +173,13 @@ def test_openmm_native_roundtrip_metadata(self, monkeypatch, sage):
             del off_atom_metadata["match_info"]
             assert roundtrip_atom.metadata == off_atom_metadata
 
-    def test_electrostatics_cutoff_not_ignored(self, monkeypatch, ethanol):
+    def test_electrostatics_cutoff_not_ignored(self, ethanol):
         pytest.importorskip("openmmforcefields")
 
         import openmm.app
         import openmm.unit
         from openmmforcefields.generators import GAFFTemplateGenerator
 
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
         topology = ethanol.to_topology()
         topology.box_vectors = Quantity([4, 4, 4], "nanometer")
 
@@ -219,13 +205,11 @@ def test_electrostatics_cutoff_not_ignored(self, monkeypatch, ethanol):
         assert interchange["vdW"].cutoff.m_as(unit.nanometer) == pytest.approx(1.2345)
 
     @needs_gmx
-    def test_fill_in_rigid_water_parameters(self, water_dimer, monkeypatch):
+    def test_fill_in_rigid_water_parameters(self, water_dimer):
         import openmm.app
 
         from openff.interchange.drivers import get_gromacs_energies
 
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
         openmm_force_field = openmm.app.ForceField("tip3p.xml")
         openmm_topology = water_dimer.to_openmm()
 
@@ -280,9 +264,7 @@ def test_only_constrained_water(self, water_dimer):
 
 @skip_if_missing("openmm")
 class TestProcessTopology:
-    def test_with_openff_topology(self, monkeypatch, sage, basic_top):
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
+    def test_with_openff_topology(self, sage, basic_top):
         system = sage.create_openmm_system(basic_top)
 
         with_openff = Interchange.from_openmm(
@@ -360,9 +342,8 @@ def test_parse_switching_distance_unused(self):
 
 @skip_if_missing("openmm")
 class TestConvertConstraints:
-    def test_num_constraints(self, monkeypatch, sage, basic_top):
+    def test_num_constraints(self, sage, basic_top):
         """Test that the number of constraints is preserved when converting to and from OpenMM"""
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
 
         interchange = sage.create_interchange(basic_top)
 

openff/interchange/_tests/unit_tests/operations/test_combine.py

@@ -15,10 +15,8 @@
 
 class TestCombine:
     @skip_if_missing("openmm")
-    def test_basic_combination(self, monkeypatch, sage_unconstrained):
+    def test_basic_combination(self, sage_unconstrained):
         """Test basic use of Interchange.__add__() based on the README example"""
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
         mol = Molecule.from_smiles("C")
         mol.generate_conformers(n_conformers=1)
         top = Topology.from_molecules([mol])
@@ -40,9 +38,7 @@ def test_basic_combination(self, monkeypatch, sage_unconstrained):
 
     @pytest.mark.filterwarnings("ignore:Setting positions to None")
     @pytest.mark.slow
-    def test_parameters_do_not_clash(self, monkeypatch, sage_unconstrained):
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
+    def test_parameters_do_not_clash(self, sage_unconstrained):
         thf = Molecule.from_smiles("C1CCOC1")
         ace = Molecule.from_smiles("CC(=O)O")
 
@@ -71,12 +67,10 @@ def make_interchange(molecule: Molecule) -> Interchange:
 
         # TODO: Ensure the de-duplication is maintained after exports
 
-    def test_positions_setting(self, monkeypatch, sage):
+    def test_positions_setting(self, sage):
         """Test that positions exist on the result if and only if
         both input objects have positions."""
 
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
         ethane = Molecule.from_smiles("CC")
         methane = Molecule.from_smiles("C")
 
@@ -98,13 +92,10 @@ def test_positions_setting(self, monkeypatch, sage):
     @pytest.mark.parametrize("handler", ["Electrostatics", "vdW"])
     def test_error_mismatched_cutoffs(
         self,
-        monkeypatch,
         sage,
         basic_top,
         handler,
     ):
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
         sage_modified = ForceField("openff-2.1.0.offxml")
 
         sage_modified[handler].cutoff *= 1.5
@@ -119,12 +110,9 @@ def test_error_mismatched_cutoffs(
 
     def test_error_mismatched_switching_function(
         self,
-        monkeypatch,
         sage,
         basic_top,
     ):
-        monkeypatch.setenv("INTERCHANGE_EXPERIMENTAL", "1")
-
         sage_modified = ForceField("openff-2.1.0.offxml")
 
         sage_modified["vdW"].switch_width *= 0.0