diff --git a/autosolvate/tests/test_boxgen_naphthalene_water.py b/autosolvate/tests/test_boxgen_naphthalene_water.py index a3fa0ca..a5c7322 100644 --- a/autosolvate/tests/test_boxgen_naphthalene_water.py +++ b/autosolvate/tests/test_boxgen_naphthalene_water.py @@ -1,15 +1,17 @@ import autosolvate import pytest +from . import helper_functions as hp +import os def test_example_1(tmp_path): autosolvate.startboxgen(["-m", "inputs/naphthalene_neutral.xyz", "-o", "neutral"]) - compare_pdb, compare_inpcrd, compare_prmtop = compare_boxgen("neutral", "refs/naphthalene_water/neutral") + compare_pdb, compare_inpcrd, compare_prmtop = compare_boxgen("neutral", os.path.join(hp.get_reference_dir(), "naphthalene_water/neutral")) assert compare_pdb assert compare_inpcrd assert compare_prmtop autosolvate.startboxgen(["-m", "inputs/naphthalene_radical.xyz", "-o", "radical"]) - compare_pdb, compare_inpcrd, compare_prmtop = compare_boxgen("radical", "refs/naphthalene_water/radical") + compare_pdb, compare_inpcrd, compare_prmtop = compare_boxgen("radical", os.path.join(hp.get_reference_dir(), "naphthalene_water/radical")) assert compare_pdb assert compare_inpcrd assert compare_prmtop diff --git a/autosolvate/tests/test_example_4.py b/autosolvate/tests/test_example_4.py index 1c1316c..50198f9 100644 --- a/autosolvate/tests/test_example_4.py +++ b/autosolvate/tests/test_example_4.py @@ -1,36 +1,41 @@ -#--------------------------------------------------------------------------------------------------# +###################################################################################################### # test example 4: Naphthalene Radical in Chloroform: box gen: test pdb, prmtop # author: Patrick Li (2022-10-18) # path: autosolvate/tests/test_case4.py -#--------------------------------------------------------------------------------------------------# -import os -import pytest -import numpy as np +###################################################################################################### +# @Date : May 9th 2024 +# @Author : Patrick Li +# @Note : Disabled because this test case requires the gaussian to be installed +###################################################################################################### -import autosolvate -from . import helper_functions as hp +# import os +# import pytest +# import numpy as np +# import autosolvate +# from . import helper_functions as hp -def test_example_4(tmpdir): - testName = "test_example_4" + +# def test_example_4(tmpdir): +# testName = "test_example_4" - autosolvate.startboxgen([ - "-m", hp.get_input_dir("naphthalene_radical.xyz"), - "-s", "chloroform", - "-c", "1", - "-u", "2", - "-g", "resp", - "-o", "nap_radical_chcl3", - ]) +# autosolvate.startboxgen([ +# "-m", hp.get_input_dir("naphthalene_radical.xyz"), +# "-s", "chloroform", +# "-c", "1", +# "-u", "2", +# "-g", "resp", +# "-o", "nap_radical_chcl3", +# ]) - out = "nap_radical_chcl3" - ref = hp.get_reference_dir("nap_radical_chcl3") +# out = "nap_radical_chcl3" +# ref = hp.get_reference_dir("nap_radical_chcl3") - for suffix in [".pdb", ".prmtop", ".inpcrd"]: - assert os.path.exists(out + suffix) +# for suffix in [".pdb", ".prmtop", ".inpcrd"]: +# assert os.path.exists(out + suffix) - assert hp.compare_pdb(out, ref) - assert hp.compare_inpcrd_prmtop(out, ref) +# assert hp.compare_pdb(out, ref) +# assert hp.compare_inpcrd_prmtop(out, ref)