atomistics 0.1.21
What's Changed
- Cache by @jan-janssen in #172
- Condense engine by @liamhuber in #170
- Continue to condense engines by @jan-janssen in #175
- remove get_thermal_expansion() by @jan-janssen in #177
- Migrate the minimal tests and the siesta tests to Python 3.12 by @jan-janssen in #179
- Rename output parameter to output_keys by @jan-janssen in #180
- Rename fields() to keys() by @jan-janssen in #182
- Introduce get_thermal_expansion_output() function by @jan-janssen in #183
- Initialise Output classes only in the functions by @jan-janssen in #184
- Bump gpaw from 23.9.1 to 24.1.0 by @dependabot in #185
- Define output classes based on instances rather than classes by @jan-janssen in #186
- Output: Call get() function with parameter names by @jan-janssen in #187
- ASE: rename internal helper function for MD by @jan-janssen in #188
- Delete .github/delete-merged-branch-config.yml by @jan-janssen in #191
- Bump jinja2 from 3.1.2 to 3.1.3 by @dependabot in #192
- Add mace as another test by @jan-janssen in #193
- Update pandas to 2.2.0 by @jan-janssen in #194
- Fix broken links in readme by @jan-janssen in #196
- Update scipy to 1.12.0 by @jan-janssen in #195
Full Changelog: atomistics-0.1.20...atomistics-0.1.21