pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an up-to-date API documention please check our website:
Merge all the case-specific scripts for peptides into one single script samples/Beyer2024/peptide.py
Create a script to reproduce the data of our preprint samples/Beyer2024/create_paper_data.py
Add a README file to explain how to reproduce the data from our preprint with these scripts
Substitute the CI test by a CI test that checks that the above scripts still reproduce selected data points of all peptide cases.
Clean-up the repository structure
@jngrad I would appreciate your opinion in the framework for the CI test and to reproduce the data of the paper. If you think is sensible, we could use it as template for the tests for globular proteins and polyelectrolytes in dialysis.
Fixes #3 and #8. List of changes:
samples/Beyer2024/peptide.pysamples/Beyer2024/create_paper_data.py@jngrad I would appreciate your opinion in the framework for the CI test and to reproduce the data of the paper. If you think is sensible, we could use it as template for the tests for globular proteins and polyelectrolytes in dialysis.