atomistics-0.2.3
What's Changed
- Enable grace again by @jan-janssen in #428
- Grace use standard dependencies by @jan-janssen in #429
- Implement optimize volume by @jan-janssen in #431
- Test quantum espresso with 3.12 by @jan-janssen in #435
- Test grace with Python 3.12 by @jan-janssen in #436
- Allow the user to specify the Filterclass by @jan-janssen in #437
- Move grace download to separate step by @jan-janssen in #438
- Use equation of state from ASE by @jan-janssen in #439
- Ase enforce hydrostatic strain during volume optimization by @jan-janssen in #441
- VASP optimize unit cell by @jan-janssen in #440
Full Changelog: atomistics-0.2.2...atomistics-0.2.3