diff --git a/.gitignore b/.gitignore index 120764b..183bb88 100644 --- a/.gitignore +++ b/.gitignore @@ -166,3 +166,6 @@ cython_debug/ # Rever rever/ + +# VSCode +.vscode diff --git a/environment.yml b/environment.yml index 3fd3d39..b7022a0 100644 --- a/environment.yml +++ b/environment.yml @@ -36,3 +36,4 @@ dependencies: - pip: - git+https://github.com/OpenFreeEnergy/openfe@main - git+https://github.com/OpenFreeEnergy/ofe-sphinx-theme@a45f3edd5bc3e973c1a01b577c71efa1b62a65d6 + - git+https://github.com/openforcefield/openff-interchange@sltcap diff --git a/src/pontibus/tests/utils/test_interchange_packmol.py b/src/pontibus/tests/utils/test_interchange_packmol.py index 1cc5088..96dcd6b 100644 --- a/src/pontibus/tests/utils/test_interchange_packmol.py +++ b/src/pontibus/tests/utils/test_interchange_packmol.py @@ -1291,7 +1291,7 @@ def num_dih(self): @pytest.fixture(scope="class") def num_pos_ions(self): - return 8 + return 7 @pytest.fixture(scope="class") def num_neg_ions(self): @@ -1358,7 +1358,6 @@ def test_solvent_nonbond_parameters(self, nonbonds, num_particles, num_waters): assert from_openmm(e).m == pytest.approx(2.68724395648) assert from_openmm(s).m_as(unit.angstroms) == pytest.approx(4.108824888) - @pytest.mark.xfail def test_system_total_charge(self, nonbonds, omm_system): total_charge = 0.0 for i in range(omm_system.getNumParticles()):