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jensengroup / RMSD_PP_TS

Locate TS based on RMSD-PP method
MIT License
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how to run #1

Open small-bamboo opened 3 years ago

small-bamboo commented 3 years ago

dear friend，i follow the guide to install xyz2mol ,but it also gives an error (ModuleNotFoundError: qdrise001@ln06 ~/wulei/ybw/RMSD_PP_TS/1> ./rmsd_pp_ts.py 1r.xyz 1p.xyz success.pkl fail.pkl /bin/sh: submit_xtb_path: command not found Traceback (most recent call last): File "./rmsd_pp_ts.py", line 1005, in PATH_FILE, OUTFILE, N_PATH = find_xtb_path(FILE_1, FILE_2) File "./rmsd_pp_ts.py", line 823, in find_xtb_path output_list = try_xtb_path(reactant_file, product_file, 0.008, #change initial push to lower File "./rmsd_pp_ts.py", line 799, in try_xtb_path reactions_completed_boolean = submit_xtb_path_and_test(reactant_file, product_file, File "./rmsd_pp_ts.py", line 785, in submit_xtb_path_and_test job_ids = submit_xtb_path_calculation(reactant_file, product_file, kpush, File "./rmsd_pp_ts.py", line 49, in submit_xtb_path_calculation jobid = int(jobid.split()[-1]) IndexError: list index out of range

) can you give me a video to show how to run RMSD_PP_TS?

orubaba commented 2 years ago

Hi, Small-bamboo, where you able to see off this issue? I am at the same spot right now and don't know what to do. I will appreciate your quick response. thanks.

small-bamboo commented 2 years ago

I didn't go on，you can ask the author