atomistics 0.0.7
What's Changed
- Update pylammpsmpi to 0.2.3 by @jan-janssen in #44
- Use Coveralls Github action by @jan-janssen in #46
- Add calculator for siesta by @jan-janssen in #24
- Call LAMMPS with explicit arguments to clarify the task conversion by @jan-janssen in #49
- Tests: Rename
structure_dicttotask_dictby @jan-janssen in #51 - Add minimal test environment by @jan-janssen in #53
- Fix LAMMPS unit tests by @jan-janssen in #52
- Add langevin by @jan-janssen in #54
- Implement structure optimization protocol by @jan-janssen in #50
Full Changelog: atomistics-0.0.6...atomistics-0.0.7