🚀 Release 0.14.0
#216
Merged
🚀 Release 0.14.0
#216
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The add_partial_sums was broken for more than ten atom types since the pattern had no terminator -> MT:1 would be put together with MT:10, MT:11, etc.
(tools are standalone tools, utilities are used throughout the package or in other python code)
It can be added to the atomsites if a sequence of dicts or namedtuples under the name `magnetic_moment` is passed (not normal tuples) and can be 'up', 'down', a single float or a list of three floats
command to use pymatgen or ase to convert arbitrary structure formats to inpgen files Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Bumps [actions/setup-python](https://github.com/actions/setup-python) from 4.2.0 to 4.3.0. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](actions/setup-python@v4.2.0...v4.3.0) --- updated-dependencies: - dependency-name: actions/setup-python dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]>
Bumps [actions/cache](https://github.com/actions/cache) from 3.0.6 to 3.0.9. - [Release notes](https://github.com/actions/cache/releases) - [Changelog](https://github.com/actions/cache/blob/main/RELEASES.md) - [Commits](actions/cache@v3.0.6...v3.0.9) --- updated-dependencies: - dependency-name: actions/cache dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]>
Bumps [peter-evans/create-pull-request](https://github.com/peter-evans/create-pull-request) from 4.0.4 to 4.1.3. - [Release notes](https://github.com/peter-evans/create-pull-request/releases) - [Commits](peter-evans/create-pull-request@v4.0.4...v4.1.3) --- updated-dependencies: - dependency-name: peter-evans/create-pull-request dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]>
updates: - [github.com/pre-commit/pre-commit-hooks: v4.3.0 → v4.4.0](pre-commit/pre-commit-hooks@v4.3.0...v4.4.0) - https://github.com/ikamensh/flynt/: 0.76 → 0.77 - [github.com/asottile/pyupgrade: v2.37.3 → v3.3.0](asottile/pyupgrade@v2.37.3...v3.3.0)
can be used in aiida-fleur to persist these comments through the FleurinpModifier
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## master #216 +/- ##
==========================================
+ Coverage 86.92% 86.97% +0.04%
==========================================
Files 133 135 +2
Lines 24620 24891 +271
==========================================
+ Hits 21402 21650 +248
- Misses 3218 3241 +23 |
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