From 54953f2685f5b8d81cc17ce193232d31cec146db Mon Sep 17 00:00:00 2001 From: Tingzheng Hou <25351437+htz1992213@users.noreply.github.com> Date: Mon, 5 Feb 2024 11:09:10 +0800 Subject: [PATCH] update forcefield test forms --- tests/test_forcefield.py | 15 +++++++-------- 1 file changed, 7 insertions(+), 8 deletions(-) diff --git a/tests/test_forcefield.py b/tests/test_forcefield.py index 8a0814b2..2a5703e0 100644 --- a/tests/test_forcefield.py +++ b/tests/test_forcefield.py @@ -9,7 +9,6 @@ import numpy as np import pytest -from numpy.testing import assert_allclose from pymatgen.io.lammps.data import LammpsData from mdgo.forcefield.aqueous import Aqueous, Ion @@ -47,26 +46,26 @@ def test_chrome(self) -> None: assert os.path.exists(os.path.join(download_dir, "EMC.itp")) with open(os.path.join(download_dir, "EMC.lmp")) as f: pdf_actual = f.readlines() - assert_allclose(pdf, pdf_actual) + assert pdf == pdf_actual with open(os.path.join(download_dir, "EMC.lmp.xyz")) as f: xyz_actual = f.readlines() - assert_allclose(xyz, xyz_actual) + assert xyz == xyz_actual with open(os.path.join(download_dir, "EMC.gro")) as f: gro_actual = f.readlines() - assert_allclose(gro, gro_actual) + assert gro == gro_actual with open(os.path.join(download_dir, "EMC.itp")) as f: itp_actual = f.readlines() - assert_allclose(itp, itp_actual) + assert itp == itp_actual lpg = FFcrawler(download_dir) lpg.data_from_smiles("CCOC(=O)OC") with open(os.path.join(download_dir, "CCOC(=O)OC.lmp")) as f: smiles_actual = f.readlines() - assert_allclose(smiles[:13], smiles_actual[:13]) - assert_allclose(smiles[18:131], smiles_actual[18:131]) + assert smiles_actual[:13] == smiles[:13] + assert smiles_actual[18:131] == smiles[18:131] assert smiles_actual[131][:26] == " 1 1 1 -0.28" assert smiles_actual[132][:25] == " 2 1 2 0.01" assert smiles_actual[145][:25] == " 15 1 15 0.10" - assert_allclose(smiles_actual[146:], smiles[146:]) + assert smiles_actual[146:] == smiles[146:] finally: sys.stdout = saved_stdout shutil.rmtree(download_dir)