v4.0.0-final

This is the final commit we consider part of v4.0.0. It contains mainly bug fixes for the original v4.0.0 release.
Combine with the newest psiflow container: psiflow:v4.0.0-final_cu124

Expect many breaking changes after this release. Some modules will (temporarily) stop working on the main branch. Please bear with us while we perform some internal housekeeping.

What's Changed

• Fix Github CI by @pdobbelaere in #69
• Pin Parsl version to the one in container 'oras://ghcr.io/molmod/psiflow:v4.0.0_cu118' by @pdobbelaere in #66
• copy default CP2K dict per evaluation by @svandenhaute in #71
• Make client wait for socket to appear by @pdobbelaere in #75
• Functions by @pdobbelaere in #67
• Option to set atomic masses in walkers by @armaet in #79
• Consolidate TMPDIR creation for bash apps by @pdobbelaere in #73
• enforce lock during file creation by @pdobbelaere in #80
• Implement cell optimisations through ASE by @pdobbelaere in #81
• Support for Psiflow driver in i-Pi by @pdobbelaere in #88
• Replica exchange Hamiltonian swaps as bias by @pdobbelaere in #90

New Contributors

• @armaet made their first contribution in #79

Full Changelog: v4.0.0...v4.0.0-final