atomistics 0.1.19
·
705 commits
to main
since this release
What's Changed
- ElasticMatrix: extend tests for LAMMPS by @jan-janssen in #153
- ElasticMatrix: Implement Output Properties by @jan-janssen in #152
- EV curve / Debye - use thermal properties to calculate thermal expansion by @jan-janssen in #154
- Energy Volume Curve: Define output class by @jan-janssen in #156
- Calculate volume in calc_static() and calc_md() by @jan-janssen in #158
- Add calc_molecular_dynamics_thermal_expansion_with_ase() by @jan-janssen in #159
- Phonopy: Fix get_dynamical_matrix() by @jan-janssen in #160
- Elastic Workflow: Rename elastic moduls by @jan-janssen in #162
- Phonopy: Introduce dataclass by @jan-janssen in #161
- ElasticMatrixWorkflow: refactor by @jan-janssen in #163
- QuasiHarmonicWorkflow: refactor by @jan-janssen in #164
Full Changelog: atomistics-0.1.18...atomistics-0.1.19