TypeError: unhashable type: 'list'

[alifn...@unishams.edu.my]

Hi everyone!

I encountered this issue when running gmx_MMPBSA to analyse protein-ligand interaction.

TypeError: unhashable type: 'list'

Help please

--

(gmxMMPBSA) alifnordin@PJJAUH04:~/Dr_Tasyriq/gbsa$ gmx_MMPBSA_ana -f _GMXMMPBSA_info
multiprocessing.pool.RemoteTraceback:
"""
Traceback (most recent call last):
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/multiprocessing/pool.py", line 125, in worker
    result = (True, func(*args, **kwds))
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/analyzer/dialogs.py", line 585, in run_process
    obj = obj_method(**v['args']) if v['args'] else obj_method()
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/API.py", line 816, in get_ana_data
    for t, id, result in imap_unordered_it:
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/multiprocessing/pool.py", line 870, in next
    raise value
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/multiprocessing/pool.py", line 125, in worker
    result = (True, func(*args, **kwds))
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/API.py", line 189, in calculatestar
    return t, id, func(data, level, iec2, name, index, memory, id)
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/API.py", line 159, in _setup_data
    line_plot_data = tempdf[:-3].groupby(axis=1, level=0, sort=False).sum().reindex(
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/util/_decorators.py", line 324, in wrapper
    return func(*args, **kwargs)
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/frame.py", line 4804, in reindex
    return super().reindex(**kwargs)
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/generic.py", line 4966, in reindex
    return self._reindex_axes(
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/frame.py", line 4617, in _reindex_axes
    frame = frame._reindex_columns(
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/frame.py", line 4659, in _reindex_columns
    new_columns, indexer = self.columns.reindex(
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/indexes/base.py", line 4201, in reindex
    indexer = self.get_indexer(
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/indexes/base.py", line 3784, in get_indexer
    return self._get_indexer(target, method, limit, tolerance)
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/indexes/base.py", line 3809, in _get_indexer
    indexer = self._engine.get_indexer(tgt_values)
  File "pandas/_libs/index.pyx", line 305, in pandas._libs.index.IndexEngine.get_indexer
  File "pandas/_libs/hashtable_class_helper.pxi", line 5247, in pandas._libs.hashtable.PyObjectHashTable.lookup
TypeError: unhashable type: 'list'
"""

The above exception was the direct cause of the following exception:

Traceback (most recent call last):
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/analyzer/dialogs.py", line 598, in run
    for result in imap_unordered_it:
  File "/home/alifnordin/anaconda3/envs/gmxMMPBSA/lib/python3.9/multiprocessing/pool.py", line 870, in next
    raise value
TypeError: unhashable type: 'list'
Aborted (core dumped)

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[isil...@mail.yu.edu]

Hi all,

I am experiencing the same error. I would greatly appreciate any assistance in solving it.