From 8348f6e37be17a144062249e6bb3287957c068b0 Mon Sep 17 00:00:00 2001 From: Patrick Li Date: Tue, 18 Jun 2024 16:40:45 -0400 Subject: [PATCH] debug --- autosolvate/data/ch3cn/ch3cn.xyz | 2 +- autosolvate/tests/test_multicomponent.py | 9 +++++---- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/autosolvate/data/ch3cn/ch3cn.xyz b/autosolvate/data/ch3cn/ch3cn.xyz index 5caea1b..3c7a715 100644 --- a/autosolvate/data/ch3cn/ch3cn.xyz +++ b/autosolvate/data/ch3cn/ch3cn.xyz @@ -1,5 +1,5 @@ 6 -/home/fren5/AutoSolvae-update/AutoSolvate/autosolvate/data/ch3cn/ch3cn.pdb +/home/pli/working/AutoSolvate/autosolvate/data/ch3cn/ch3cn.pdb N 14.18200 11.28800 13.72000 C 13.67300 12.18800 13.29900 C 13.15300 13.38300 12.69800 diff --git a/autosolvate/tests/test_multicomponent.py b/autosolvate/tests/test_multicomponent.py index ef3c7a3..f030dde 100644 --- a/autosolvate/tests/test_multicomponent.py +++ b/autosolvate/tests/test_multicomponent.py @@ -114,8 +114,9 @@ def test_mixture_builder(): assert path_exist #print if MYBOX.pdb exists in local directory - print('DEBUG PATH:', os.getcwd()) - print(os.path.exists("MYBOX.pdb")) - print(os.path.exists(hp.get_reference_dir(f"multicomponent/MYBOX.pdb"))) - assert hp.compare_pdb("MYBOX.pdb", hp.get_reference_dir(f"multicomponent/MYBOX.pdb")) + with open("output.txt", "w") as f: + f.write('DEBUG PATH: ' + os.getcwd() + '\n') + f.write(str(os.path.exists("MYBOX.pdb")) + '\n') + f.write(str(os.path.exists(hp.get_reference_dir(f"multicomponent/MYBOX.pdb"))) + '\n') + # assert hp.compare_pdb("MYBOX.pdb", hp.get_reference_dir(f"multicomponent/MYBOX.pdb")) assert hp.compare_inpcrd_prmtop("MYBOX.prmtop", hp.get_reference_dir(f"multicomponent/MYBOX.prmtop")) \ No newline at end of file