From c39916c32fbde066b19e935cb6a69aad0c731023 Mon Sep 17 00:00:00 2001 From: Anika Date: Mon, 7 Oct 2024 09:23:32 -0600 Subject: [PATCH] Fix tests --- ensemble_md/tests/test_coordinate_swap.py | 4 +--- ensemble_md/tests/test_replica_exchange_EE.py | 4 ++-- 2 files changed, 3 insertions(+), 5 deletions(-) diff --git a/ensemble_md/tests/test_coordinate_swap.py b/ensemble_md/tests/test_coordinate_swap.py index 8c56f88..19e3243 100644 --- a/ensemble_md/tests/test_coordinate_swap.py +++ b/ensemble_md/tests/test_coordinate_swap.py @@ -238,9 +238,7 @@ def test_dummy_real_swap(): test_file = open('test_dummy_real_swap.gro', 'w') df = pd.read_csv(f'{input_path}/coord_swap/df_atom_swap.csv') orig_coords = np.zeros((22, 3)) - line_num = df['File line'].to_list()[0] - c = line_num - 2 - orig_coords[c] = [2.5837841, 1.4738766, 2.5511920] + orig_coords[17] = [2.5837841, 1.4738766, 2.5511920] coordinate_swap.dummy_real_swap(test_file, 1, 'E2F', df[df['Name'] == 'DC8'], ['0.000', '0.000', '0.000\n'], 8, orig_coords) # noqa: E501 test_file.close() diff --git a/ensemble_md/tests/test_replica_exchange_EE.py b/ensemble_md/tests/test_replica_exchange_EE.py index f60bf17..2a0b376 100644 --- a/ensemble_md/tests/test_replica_exchange_EE.py +++ b/ensemble_md/tests/test_replica_exchange_EE.py @@ -888,8 +888,8 @@ def test_default_coords_fn(self, params_dict): os.remove('residue_connect.csv') os.remove('residue_swap_map.csv') - assert (true_output_A == test_output_A).all - assert (true_output_B == test_output_B).all + assert true_output_A == test_output_A + assert true_output_B == test_output_B def test_process_top(self, params_dict): import pandas as pd