Release Nano-QMFlows 0.12.0 · SCM-NV/nano-qmflows

What's Changed

Allow to compute multipole matrices for unrestricted calculation by @felipeZ in #299
Change HDF5 storage layout by @felipeZ in #301
Dev by @felipeZ in #305
Change IPR workflow to read new hdf5 layout by @felipeZ in #307
Add more tests by @felipeZ in #309
add more tests by @felipeZ in #310
Update scheduleCoupling.py by @iinfant76 in #311
Update scheduleCoupling.py by @iinfant76 in #312
fix bug removing HDF5 groups by @felipeZ in #316
Fix removeHDF5folders script by @felipeZ in #319
Fix some test files and add single points, coop and ipr documentation by @juliette1996 in #320
Update single_points.rst by @iinfant76 in #322
Fix documentation by @juliette1996 in #321
Make cell parameters optional by @felipeZ in #323
solve #324 by @felipeZ in #325
Docs absorption spectrum by @juliette1996 in #326
ENH: Use the new qmflows UniqueSafeLoader for loading .yaml files by @BvB93 in #327
Update write_slurm_script in distribute_jobs.py by @juliette1996 in #328
BLD: Bump the minimum PLAMS version to 1.5.1 by @BvB93 in #332
BLD,TST: Modernize CI and reduce the number of explictly to-be installed dependencies by @BvB93 in #333
TST: Add tests for multiple GCC versions by @BvB93 in #334
DOC: Fix a broken readthedocs link by @BvB93 in #335
TST: Add tests using CP2K 8.2 by @BvB93 in #337
TST: Add tests for Python 3.10 by @BvB93 in #331
REL: Release nano-qmflows 0.12.0 by @BvB93 in #339

Full Changelog: v0.10.4...0.12.0