From d696b0097398a90e0716bddc733c3bc3899daf7a Mon Sep 17 00:00:00 2001 From: Veronika Juraskova Date: Mon, 25 Nov 2024 22:33:33 +0000 Subject: [PATCH] Update water fixture --- tests/conftest.py | 19 +++++++------------ 1 file changed, 7 insertions(+), 12 deletions(-) diff --git a/tests/conftest.py b/tests/conftest.py index 4a66cb00..34f57abc 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,6 +1,5 @@ import mlptrain as mlt import pytest -import numpy as np from autode.atoms import Atom @@ -32,14 +31,10 @@ def h2o_configuration(h2o): @pytest.fixture def h2o(): - """Create a water molecule (H2O) for testing.""" - # Approximate coordinates for H2O with a 104.5° bond angle and 0.96 Å bond length - oxygen = Atom('O', 0.0, 0.0, 0.0) - hydrogen1 = Atom('H', 0.96, 0.0, 0.0) - hydrogen2 = Atom( - 'H', - -0.96 * np.cos(np.radians(104.5)), - 0.96 * np.sin(np.radians(104.5)), - 0.0, - ) - return mlt.Molecule(atoms=[oxygen, hydrogen1, hydrogen2], charge=0, mult=1) + """Water molecule""" + atoms = [ + Atom('H', 2.32670, 0.51322, 0.0), + Atom('H', 1.03337, 0.70894, -0.89333), + Atom('O', 1.35670, 0.51322, 0.0), + ] + return mlt.Molecule(atoms=atoms, charge=0, mult=1)