added tests for global bond_list

nomad-coe · Oct 30, 2023 · f3bdb7a · f3bdb7a
1 parent e43f8ae
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diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py
@@ -99,6 +99,7 @@ def test_md_verbose(parser):
     assert sec_systems[1].atoms.positions[800][1].magnitude == approx(2.4740036e-09)
     assert sec_systems[0].atoms.velocities[500][0].magnitude == approx(869.4773)
     assert sec_systems[1].atoms.lattice_vectors[2][2].magnitude == approx(2.469158e-09)
+    assert sec_systems[0].atoms.bond_list[200][0] == 289
 
     sec_method = sec_run.method
     assert len(sec_method) == 1

diff --git a/tests/test_lammpsparser.py b/tests/test_lammpsparser.py
@@ -67,6 +67,7 @@ def test_nvt(parser):
     assert sec_system[5].atoms.lattice_vectors[1][1].magnitude == approx(2.24235e-09)
     assert False not in sec_system[0].atoms.periodic
     assert sec_system[80].atoms.labels[91:96] == ['H', 'H', 'H', 'C', 'C']
+    assert sec_system[0].atoms.bond_list[200][0] == 194
 
     sec_scc = sec_run.calculation
     assert len(sec_scc) == 201