Skip to content

1.0
Compare
Choose a tag to compare
@frankNiessen frankNiessen released this 11 May 19:29
· 16 commits to master since this release
1.0
d9b780b
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.

Completely revamped version of the ASE_VASP_automation software.
Most prominent changes:

  • The code was generalized and is now structured such that the script files describe a set of tasks that should be executed. Tasks are defined within .json files. This should make it easier to define new workflows
  • Settings files can now be loaded for different workflows, which should make it easier to adapt the code to different use-cases
  • The amount of redundant code has been reduced
  • The example files now contain entire workflows - here for instance the energy minimization of two structures and the computation of the SFE from these values

The repo is however still under active development, so the number of provided use-cases is still low and the structure might be changed quite a bit in the future.

Assets 2
Loading