diff --git a/.github/workflows/ut.yml b/.github/workflows/ut.yml index 701acf9bb..5b8de3ba1 100644 --- a/.github/workflows/ut.yml +++ b/.github/workflows/ut.yml @@ -33,4 +33,5 @@ jobs: pytest -vs tests/test_common/test_* pytest -vs tests/test_admp/test_* pytest -vs tests/test_utils.py - pytest -vs tests/test_mbar/test_* + pytest -vs tests/test_mbar/test_* + pytest -vs tests/test_sgnn/test_* diff --git a/dmff/operators/templatetype.py b/dmff/operators/templatetype.py index ce18fdc3b..f4b7802d8 100644 --- a/dmff/operators/templatetype.py +++ b/dmff/operators/templatetype.py @@ -93,11 +93,6 @@ def match_all(self, topdata: DMFFTopology, templates): graph = self.generate_residue_graph(topdata, res) all_fail = True for ntemp, template in enumerate(templates): - # debug - # print(res) - # print(template) - # print(dir(template)) - # print('-------') is_matched, _, atype_dict = matchTemplate(graph, template) if is_matched: all_fail = False diff --git a/examples/classical/test_xml.py b/examples/classical/test_xml.py index 1affb8974..c5d594033 100755 --- a/examples/classical/test_xml.py +++ b/examples/classical/test_xml.py @@ -54,7 +54,6 @@ def getEnergyDecomposition(context, forcegroups): h = Hamiltonian("gaff-2.11.xml", "lig-prm.xml") pot = h.createPotential(pdb.topology, nonbondedMethod=app.NoCutoff) params = h.getParameters() - print(params) positions = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) positions = jnp.array(positions) @@ -84,3 +83,4 @@ def getEnergyDecomposition(context, forcegroups): etotal = pot.getPotentialFunc() print("Total:", etotal(positions, box, pairs, params)) +