Update ASE version

[stflavian]

Describe the bug
When using the DFTB+ calculator of ASE there is a bug where the engine asks for .skf files even when the user uses GFN1-xTB. According to this merge request https://gitlab.com/ase/ase/-/merge_requests/2682, this bug was solved in 2023, which should correspond to version 3.23 of ASE. However, by default, FLARE installs version 3.22 of ASE, meaning that the issue is still present. A workaround is to manually update the ASE version and ignore the FLARE requirements, which does work, but it would be nice if this additional step would not be required.

To Reproduce

1. Initialize a calculator using DFTB+
2. Set the Hamiltonian to "xTB"
3. Set the Hamiltonian Method to "GFN1-xTB"
4. Start the training procedure

Desktop (please complete the following information):

• OS: Ubuntu 24.04.3 LTS
• Browser: msedge
• Version: 139.0.3405.119

[anjohan]

Hi,

FLARE should work with the newest version of ASE and gets tested with it weekly. The tutorial currently requires 3.22 because I haven't had the time to figure out in what ways the calculators were changed in 3.23etc. I added a note to the tutorial.