To-do list

[simongravelle]

Add a tutorial 8 (@jrgissing, @simongravelle)

• polymerization of a polyamide + bond/react. In progress, see PR 27: Added tutorial 8 #27.

Before submitting:

• create and verify that LAMMPS-GUI has working wizards to set up all tutorials

  • tutorial 1
  • tutorial 2
  • tutorial 3
  • tutorial 4
  • tutorial 5
  • tutorial 6
  • tutorial 7
  • tutorial 8

• make sure the LAMMPS scripts in the scripts/ folder are consistent with the tex:

  • tutorial 1
  • tutorial 2
  • tutorial 3
  • tutorial 4
  • tutorial 5
  • tutorial 6
  • tutorial 7
  • tutorial 8

• test all inputs in the scripts/ folder with the 2024 stable release of LAMMPS

• give the same header to all the file shared in the files/ folder, indicating the license, author, and DOI of the publication

• make sure all graphs are generated from the last versions of the inputs

Suggestions:

• [] In tutorial 6, there is a computationally expensive first step where a block of silica is created. Remove and provide directly the equilibrated amorphous silica.

• When copy-pasting the folder names from the pdf, it does not work well and funny caracters are getting copied. Use verbatim for folder names as well?

  AK: this should become mostly a non-issue with adding the tutorial setup wizards in LAMMPS-GUI. But it may nevertheless worth looking into for those who are not using the GUI.

• In tutorial 2 (breakable bonds), could we use a shorter run? Done.