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
Full Changelog: v4.0.0...v4.0.0-final
Contributors
svandenhaute, armaet, and pdobbelaere