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Saltcap enable #113

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Merged
IAlibay merged 2 commits into from
Jul 24, 2025
Merged

Saltcap enable #113

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1a0d0b9
add gitignore
IAlibay Jul 24, 2025
64ed0ff
enable sltcap
IAlibay Jul 24, 2025
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3 changes: 3 additions & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -166,3 +166,6 @@ cython_debug/

# Rever
rever/

# VSCode
.vscode
1 change: 1 addition & 0 deletions environment.yml
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Expand Up @@ -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
3 changes: 1 addition & 2 deletions src/pontibus/tests/utils/test_interchange_packmol.py
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Expand Up @@ -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):
Expand Down Expand Up @@ -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()):
Expand Down