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Description
I ran the calculations using an earlier version and I updated the package to the latest version months ago. Now, I need to do some analysis but got blocked by this error.
I first typed gmx_MMPBSA_ana and got notified as follows
Traceback (most recent call last):
File "/home/user1/miniconda3/envs/gbsa/bin/gmx_MMPBSA_ana", line 8, in <module>
sys.exit(gmxmmpbsa_ana())
^^^^^^^^^^^^^^^
File "/home/user1/miniconda3/envs/gbsa/lib/python3.11/site-packages/GMXMMPBSA/app.py", line 140, in gmxmmpbsa_ana
w = GMX_MMPBSA_ANA(ifiles)
^^^^^^^^^^^^^^^^^^^^^^
File "/home/user1/miniconda3/envs/gbsa/lib/python3.11/site-packages/GMXMMPBSA/analyzer/gui.py", line 193, in __init__
self.gettting_data()
File "/home/user1/miniconda3/envs/gbsa/lib/python3.11/site-packages/GMXMMPBSA/analyzer/gui.py", line 947, in gettting_data
self.init_dialog.get_files_info(self.ifiles)
File "/home/user1/miniconda3/envs/gbsa/lib/python3.11/site-packages/GMXMMPBSA/analyzer/dialogs.py", line 424, in get_files_info
raise TypeError('The current output files were created with an earlier version of '
TypeError: The current output files were created with an earlier version of gmx_MMPBSA.
Please run "gmx_MMPBSA --rewrite-output" to make them compatible with the current version.
Then, I ran gmx_MMPBSA --rewrite-output and got this error
[INFO ] Starting gmx_MMPBSA 1.6.4
[INFO ] Command-line
gmx_MMPBSA --rewrite-output
File "/home/user1/miniconda3/envs/gbsa/bin/gmx_MMPBSA", line 8, in <module>
sys.exit(gmxmmpbsa())
^^^^^^^^^^^
File "/home/user1/miniconda3/envs/gbsa/lib/python3.11/site-packages/GMXMMPBSA/app.py", line 105, in gmxmmpbsa
info.read_info()
File "/home/user1/miniconda3/envs/gbsa/lib/python3.11/site-packages/GMXMMPBSA/infofile.py", line 189, in read_info
raise KeyError(f'{e}')
KeyError: "'thermo'"
Exiting. All files have been retained.
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