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Issue encountered while running pyrod - Seeking guidance

Open forever-up opened this issue 1 year ago • 10 comments

Hi David, I hope this message finds you well. Firstly, I would like to express my gratitude for developing the Pyrod on GitHub. I recently downloaded and attempted to reproduce the project, but encountered an issue that I need assistance with.I use gromacs for dynamics simulations to generate trajectories, image

Problem Description: While executing the project, I encountered the following error: File "/home/ai/anaconda3/envs/pyrod/lib/python3.8/multiprocessing/process.py", line 315, in _bootstrap self.run() File "/home/ai/anaconda3/envs/pyrod/lib/python3.8/multiprocessing/process.py", line 108, in run self._target(*self._args, **self._kwargs) File "trajectory.py", line 68, in trajectory_analysis hd_atomids, hd_types, hd_hydrogen_atomid_lists = hd_selection(main_atoms) File "pyrod/pyrod_lib/trajectory_helper.py", line 85, in hd_selection return np.array(atomids), np.array(types), np.array(hydrogen_atomid_lists) ValueError: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (294,) + inhomogeneous part. Processing results. Traceback (most recent call last): File "pyrod.py", line 130, in dmif, partners = post_processing(results_list, total_number_of_frames) File "grid.py", line 85, in post_processing dmif = results[0][0] IndexError: list index out of range Expected assistance: I would greatly appreciate any guidance or suggestions you can provide to help me overcome this problem. If there are specific changes I need to make in order to successfully execute the project, please let me know. Additionally, if there is any further information or logs that would be helpful for you in troubleshooting this issue, please advise.

Thank you for your time and support. Your expertise and guidance will be immensely valuable to me. Please feel free to reach out to me if you require any additional information or have any further questions.

Best regards,

forever-up avatar Aug 23 '23 05:08 forever-up