From db0b2b01f6f6d24b15f0ae7362bd8fa7481f745d Mon Sep 17 00:00:00 2001 From: Jorge Date: Tue, 6 Feb 2024 15:25:18 -0500 Subject: [PATCH] Fix tests with new changes --- tests/test_fxns.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/tests/test_fxns.py b/tests/test_fxns.py index c8d87934..6c463ba1 100644 --- a/tests/test_fxns.py +++ b/tests/test_fxns.py @@ -309,8 +309,8 @@ def test_small_molecule_pdb(molpdb, get_registry): "PDB file for C1=CC=CC=C1 successfully created and saved to benzene.pdb." ) assert molpdb.small_molecule_pdb(valid_smiles, get_registry) == expected_output - assert os.path.exists("benzene.pdb") - os.remove("benzene.pdb") # Clean up + assert os.path.exists("files/pdb/benzene.pdb") + os.remove("files/pdb/benzene.pdb") # Clean up # test with invalid SMILES string and invalid molecule name invalid_smiles = "C1=CC=CC=C1X" @@ -325,8 +325,8 @@ def test_small_molecule_pdb(molpdb, get_registry): valid_name = "water" expected_output = "PDB file for water successfully created and saved to water.pdb." assert molpdb.small_molecule_pdb(valid_name, get_registry) == expected_output - assert os.path.exists("water.pdb") - os.remove("water.pdb") # Clean up + assert os.path.exists("files/pdb/water.pdb") + os.remove("files/pdb/water.pdb") # Clean up def test_packmol_sm_download_called(packmol): @@ -336,12 +336,13 @@ def test_packmol_sm_download_called(packmol): ) as mock_get_sm_pdbs: test_values = { "pdbfiles": ["1A3N_144150"], - "number_of_molecules": [1, 10], + "small_molecules": ["water", "benzene"], + "number_of_molecules": [1, 10, 10], "instructions": [ ["inside box 0. 0. 0. 100. 100. 100."], ["inside box 0. 0. 0. 100. 100. 100."], + ["inside box 0. 0. 0. 100. 100. 100."], ], - "small_molecules": ["water", "benzene"], } packmol._run(**test_values)