Unable to start gmx_MMPBSA ana...

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imren bayıl

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May 21, 2023, 6:05:34 PM5/21/23
to gmx_MMPBSA
hi my mmpbsa calculation has finished and automatically opening gmx_MMPBSA ana but when  click on for graph suddenly closing I dont understand why,many times I have used gmx_MMPBSA ana for analysing first time  ı have faced this error
the given error is
[INFO   ] Opening gmx_MMPBSA_ana to analyze results...

Traceback (most recent call last):
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/analyzer/customitem.py", line 371, in fn_btn_group
    self.plotting_line(checked)
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/analyzer/customitem.py", line 398, in plotting_line
    self.lp_subw = LineChart(line_plot_data, self.line_chart_action, options=options, item_parent=self)
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/analyzer/plots.py", line 215, in __init__
    self.line_plot_ax = sns.lineplot(data=self.data, color=rgb2rgbf(options[('Line Plot', 'line-color')]),
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/seaborn/_decorators.py", line 46, in inner_f
    return f(**kwargs)
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/seaborn/relational.py", line 710, in lineplot
    p.plot(ax, kwargs)
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/seaborn/relational.py", line 471, in plot
    for sub_vars, sub_data in self.iter_data(grouping_vars, from_comp_data=True):
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/seaborn/_core.py", line 983, in iter_data
    data = self.comp_data
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/seaborn/_core.py", line 1054, in comp_data
    with pd.option_context('mode.use_inf_as_null', True):
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/_config/config.py", line 441, in __enter__
    self.undo = [(pat, _get_option(pat, silent=True)) for pat, val in self.ops]
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/_config/config.py", line 441, in <listcomp>
    self.undo = [(pat, _get_option(pat, silent=True)) for pat, val in self.ops]
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/_config/config.py", line 135, in _get_option
    key = _get_single_key(pat, silent)
  File "/home/imren/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/_config/config.py", line 121, in _get_single_key
    raise OptionError(f"No such keys(s): {repr(pat)}")
pandas._config.config.OptionError: "No such keys(s): 'mode.use_inf_as_null'"
[ERROR  ] Unable to start gmx_MMPBSA_ana...
[INFO   ] Finalized...

Mario Sergio Valdes

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May 21, 2023, 7:46:54 PM5/21/23
to gmx_MMPBSA
This is an incompatibility problem of Pandas 2.0 with Seaborn... Please, downgrade Pandas 
python -m pip uninstall pandas
python -m pip install pandas=1.5.3
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