Date

Attendees

Aim of meeting

The Utility of Dongyue Liang (UChicago, group of Juan de Pablo) to generate a FF for these interfaces has
to be internalized. The utility has been developed in the framework of a collaboration on conductivity on
interfaces between the UChicago group and the group of Prof. Marzari at EPFL.
Maxime stresses the transversal character of the task – this activity has to be done in a Sim&Mod
framework. Ben got the source code from Phillip Rauscher, who left for Paternity leave. The code has been
put on the Solvay_rni Gitlab directory. Attention has to be paid to the Confidentiality restrictions: results
of the EPFL/Uchicago work cannot be shared over the Sim&Mod network.

General Notes

  1. Internalize. Ben knows that the code is not user friendly nor adapted to be used on different
    materials. Scripts have to be written to avoid hard-coded choices. Before reshuffling this task back
    to the UChicago collaborator Dongyue, who is paid by Solvay, Ben would like to investigate the
    code and evaluate whether he can do these adaptations himself.
  2. Definition of three example-targets (one for Mat GBU, one for Battery, one for Novecare)
    An extra problem is that nor Changru nor Stefan has access rights on the Gitlab. Ben works out an
    hierarchy with branches and secured repositories. The code will be placed on a general Sim&Mod
    repository – as such, the Novecare and Battery workers do not see the work of the Materials GBU.

All information concerning these activities (except for the code itself, which is put on the Gitlab) can be
put on the shared drive


https://drive.google.com/drive/u/0/folders/1Snll4gfUlC7QQzHh-Ap1kShnIfMlYbWe
Information on Gitlab and best practices can be found on
GitLab Best Practices

Action items

  • Sikora, Ben Evaluate code for adaptation of generalized input files.  
  • Sikora, Ben Submission of Sim/Mod Network GitLab repository to IT 
  • Sikora, Ben Mirror repository Polymer Physics → Sim/Mod network  
  • Sikora, Ben Begin to formulate structure around best practices for GitLab  
  • Sikora, Ben Set up meetings for best practices of GitLab and to review code  

1 Comment

  1. Sikora, Ben

    Push dates as I was waiting on IT support to create Sim/Mod network repository. That is now in place, and work around git and code development can be done among the group. Git best practices and review of the code Phil left is set for