MDANSE-GUI 1.0.0rc1

MDANSE GUI package - the graphical interface for MDANSE

MDANSE_GUI

MDANSE_GUI Python Module

This is the module containing the Graphical User Interface (GUI) of the Molecular Dynamics Analysis for Neutron Scattering Experiments (MDANSE) software package.

The GUI depends on the MDANSE package.

Version information

This is the first release candidate of MDANSE_GUI 1.0.0. The set of features it contains will not change by the time the full release has been made. However, there still may be some problems with the code at this stage that need to be identified and corrected.

Since the 1.5.x MDANSE versions, the GUI has been re-written completely using Qt. Please help us develop MDANSE_GUI by reporting any problems you experience when using the code. The preferred way of reporting problems is by adding them to the GitHub issue tracker. You can also send a message to [e-mail] to get in touch with MDANSE developers.

Quick start: installation

We recommend that you install MDANSE in a Python virtual environment. You can create a virtual environment named mdanse_env by typing

python3 -m venv mdanse_env

To activate your virtual environment, type

source mdanse_env/bin/activate

in a bash console, or

mdanse_env\Scripts\activate.bat

if you are using cmd.exe on Windows.

While your virtual environment is active, you can install MDANSE:

pip install MDANSE_GUI

and start the GUI by typing

mdanse_gui

If you experience problems with the installation, you may want to upgrade pip

pip install --upgrade pip

and try again.

Please remember to activate your virtual environment when you start a new shell before you run mdanse_gui.

Quick start: workflow

The typical workflow of MDANSE:

1. Convert a trajectory from the file format generated by an MD simulation software into the MDANSE trajectory format,
2. Load the converted trajectory into MDANSE,
3. Perform an analysis,
4. Check the results with the plotter.

Each one of these operations has its own dedicated tab in the GUI. The plotter consists of two tabs, one for selecting the data for plotting, and the other for viewing and customising the plot.

The most complete user documentation of MDANSE can be found on our Read the Docs page.

Other information including example scripts can be found on the MDANSE website

Citing MDANSE

If you used MDANSE in your research, please cite the following paper:

MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations. G. Goret, B. Aoun, E. Pellegrini. J Chem Inf Model. (2017) 57(1):1-5.

License

MDANSE_GUI is licensed under GPL-3.0. See LICENSE for more information.

Acknowledgements

The VTK-based 3D viewer was taken and adapted from another software project authored by Eric Pellegrini. We would like to thank Eric for making his code available.

Joining the project

MDANSE_GUI is currently maintained and developed by software developers from ISIS and ILL, but we are fully open to new collaborators who would like to contribute code, documentation, tutorials or usage examples. If you want to join the project contact:

Dr. Sanghamitra Mukhopadhyay ([e-mail])
ISIS Neutron and Muon Source
Rutherford Appleton Laboratory
Didcot, UK

Software Inquiries

You are welcome to use the issue tracker to submit ideas for extending the MDANSE code or to report problems you encountered. However, if you prefer to contact the MDANSE developers directly, you can send us a message:

MDANSE Help ([e-mail])