Tab-Completion

mdacli includes built-in support for command-line tab-completion

Activation

The activation method depends on your shell:

Bash

Temporary (current session only):

eval "$(register-python-argcomplete mda)"

Permanent (recommended)

Add to your ~/.bashrc:

echo 'eval "$(register-python-argcomplete mda)"' >> ~/.bashrc
source ~/.bashrc

Zsh

Add to your ~/.zshrc:

autoload -U bashcompinit
bashcompinit
eval "$(register-python-argcomplete mda)"

Then reload:

source ~/.zshrc

Fish

Generate the completion file:

register-python-argcomplete --shell fish mda > ~/.config/fish/completions/mda.fish

Restart your Fish shell or run:

source ~/.config/fish/config.fish

Tcsh

Add to your shell startup file:

eval `register-python-argcomplete --shell tcsh mda`

Usage Examples

Once enabled, tab-completion works for:

Module names:

mda <TAB>
# Shows: AlignTraj, AverageStructure, Contacts, DensityAnalysis, ...

Partial module names:

mda RM<TAB>
# Shows: RMSD, RMSF

Options and flags:

mda RMSD -<TAB>
# Shows: -s, -f, -atomgroup, -b, -e, -dt, -v, --debug, --version, ...

Case insensitive:

mda rmsd<TAB>    # Also works
mda RmSd<TAB>    # Also works

Troubleshooting

Tab-completion not working

1. Verify argcomplete is installed:

   python -c "import argcomplete; print(argcomplete.__version__)"
   

2. Check if activation command was added:

   grep "register-python-argcomplete mda" ~/.bashrc
   

3. Reload your shell:

   source ~/.bashrc  # or restart terminal
   

4. Test basic completion:

   mda <TAB>
   

Still not working

• Make sure you’ve restarted your terminal or sourced the configuration file

• For Zsh, ensure bashcompinit is loaded before argcomplete

• Check that mda is in your PATH: which mda

• Try running the registration command manually in your current shell

Global activation (for all Python scripts)

To enable argcomplete for all Python scripts at once:

activate-global-python-argcomplete

This requires root/admin privileges and will enable completion system-wide.