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Issue encountered while running pyrod - Seeking guidance
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,
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
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,