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MDCode is a high-throughput molecular dynamics program based on the ASE and ASAP libraries. It is realized as a group project for the 2021 course in "Collaborative Software Engineering in Computational Physics" at LiU.
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this is a test issue that i write in hopes of being able to convert it to a card in the project screen
Edit: it turns out that i can not :(
Create a working interface with some materials database and the OpenKIM API. Implement user input for potential choice and database interaction.
5
Calculate the diffusion coefficient using the Einstein equation (This should already be implemented in ASE)
Run the code and extract one property.
2
Implement MD simulation using the ASE example as template. This includes I/O.
5
Set up Sphinx and Read-The-Docs
Analyse equilibriation and calculate diesired properties from output trajectories
Cover everything from Story 1 in documentation and user guide.
5
Decide input file contents, formats, defaults etc...
3
Import ASE and ASAP example
Just an product backlog automation test
test that branch protections are working
test that CI & AT is working
Set up automated testing with GitHub actions and pytest
Implement input parsing.
3