Make the test_charged_ligand faster
Only tests on the small `asp` system and not the `abl`, this should cut down the test length to about 10% of what it currently is
@@ -1837,7 +1837,9 @@ def test_charged_ligand():
"""Check that there are alchemical counterions for charged ligands."""
imatinib_path = examples_paths()['imatinib']
with mmtools.utils.temporary_directory() as tmp_dir:
- receptors = {'Asp': -1, 'Abl': -8} # receptor name -> net charge
+ # receptors = {'Asp': -1, 'Abl': -8} # receptor name -> net charge
+ # Only run `Asp` on CI as Abl can be very slow
+ receptors = {'Asp': -1} # receptor name -> net charge
solvent_names = ['PME', 'PMEionic']
updates = yank_load("""
molecules:
