From f3bdb7a1270defa6ffa9ddd863722ecebf74ee65 Mon Sep 17 00:00:00 2001 From: jrudz Date: Mon, 30 Oct 2023 21:58:11 +0100 Subject: [PATCH] added tests for global bond_list --- tests/test_gromacsparser.py | 1 + tests/test_lammpsparser.py | 1 + 2 files changed, 2 insertions(+) diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py index 58eee19a..7fe2d3dd 100644 --- 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 index b84a19de..03ce77ed 100644 --- 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