[Bug-gmx_MMPBSA_ana]: Analysis with QH runs prevent GUI analysis

[bdratch]

Bug summary

Hello,
I am trying to analyze the results of a gmx_MMPBSA run using gmx_MMPBA_ana, however, when the files are read the program crashes. It is important to note this is only an issue when qh_entropy = 1 in my pb_input.in file but I am interested in calculating entropy.

Terminal output

(gmxMMPBSA) kate@Wrekin mdfit1 % gmx_MMPBSA_ana
multiprocessing.pool.RemoteTraceback: 
"""
Traceback (most recent call last):
  File "/Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/multiprocessing/pool.py", line 125, in worker
    result = (True, func(*args, **kwds))
  File "/Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/site-packages/GMXMMPBSA/analyzer/dialogs.py", line 605, in run_process
    obj = obj_method(**v['args']) if v['args'] else obj_method()
  File "/Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/site-packages/GMXMMPBSA/API.py", line 772, in get_ana_data
    entropy_map, entropy, entropy_summary = self.get_entropy(**entropy_options, verbose=verbose).values()
  File "/Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/site-packages/GMXMMPBSA/API.py", line 542, in get_entropy
    _m, _d, _s = self.get_qh_entropy(etype, mol, term).values()
  File "/Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/site-packages/GMXMMPBSA/API.py", line 440, in get_qh_entropy
    df = pd.DataFrame(flatten(entropy))
  File "/Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/site-packages/pandas/core/frame.py", line 529, in __init__
    mgr = init_dict(data, index, columns, dtype=dtype)
  File "/Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/site-packages/pandas/core/internals/construction.py", line 287, in init_dict
    return arrays_to_mgr(arrays, data_names, index, columns, dtype=dtype)
  File "/Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/site-packages/pandas/core/internals/construction.py", line 80, in arrays_to_mgr
    index = extract_index(arrays)
  File "/Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/site-packages/pandas/core/internals/construction.py", line 391, in extract_index
    raise ValueError("If using all scalar values, you must pass an index")
ValueError: If using all scalar values, you must pass an index
"""

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

Traceback (most recent call last):
  File "/Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/site-packages/GMXMMPBSA/analyzer/dialogs.py", line 618, in run
    for result in imap_unordered_it:
  File "/Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/multiprocessing/pool.py", line 873, in next
    raise value
ValueError: If using all scalar values, you must pass an index
zsh: abort      gmx_MMPBSA_ana
(gmxMMPBSA) kate@Wrekin mdfit1 % /Users/kate/miniconda3/envs/gmxMMPBSA/lib/python3.10/multiprocessing/resource_tracker.py:224: UserWarning: resource_tracker: There appear to be 6 leaked semaphore objects to clean up at shutdown
  warnings.warn('resource_tracker: There appear to be %d '

Actual outcome

The gmx_MMPBSA_ana windows quits and a Mac error reading "python3.10 quit unexpectedly"

Expected outcome

My expected outcome is the analysis program will load the gmx_MMPBSA data and I'd be able to view how the energetic values changed throughout the simulation time.

Additional information

I've copied the 'python3.10 quit unexpectedly' details incase this helps.
python3.10 quit unexpectedly.txt

Operating system

macOS Ventura 13.4.1

gmx_MMPBSA_ana Version

gmx_MMPBSA_ana v1.6.3 based on MMPBSA version 16.0

Python version

Python 3.10.9

Installation

pip

[Valdes-Tresanco-MS]

Unfortunately, since it has issues and is quite inefficient, we will probably remove it in future releases.