0.14.2

What's Changed

• BUG: Fix various input parsing bugs related to the distributed jobs by @BvB93 in #393

Full Changelog: 0.14.1...0.14.2

0.14.1

What's Changed

• BUG: Remove references to a removed function in the IDOS workflow by @BvB93 in #379
• Bump pypa/cibuildwheel from 2.12.1 to 2.12.3 by @dependabot in #380
• MAINT: Migrate from setup.cfg to pyproject.toml by @BvB93 in #381
• Bump pypa/cibuildwheel from 2.12.3 to 2.13.0 by @dependabot in #382
• Bump pypa/cibuildwheel from 2.13.0 to 2.13.1 by @dependabot in #383
• DEP: Remove deprecated pkg_resources API by @BvB93 in #385
• Bump pypa/cibuildwheel from 2.13 to 2.14 by @dependabot in #386
• MAINT: Pin numpy to <2.0, fix docs and add scripts/ annotations by @BvB93 in #387
• Bump pypa/cibuildwheel from 2.14 to 2.15 by @dependabot in #388
• Bump pypa/cibuildwheel from 2.15 to 2.16 by @dependabot in #389
• Bump actions/checkout from 3 to 4 by @dependabot in #390
• Bump docker/setup-qemu-action from 2 to 3 by @dependabot in #391
• BUG: Fix cell_angles being unable to accept None by @BvB93 in #392

New Contributors

• @dependabot made their first contribution in #380

Full Changelog: 0.14.0...0.14.1

0.14.0

What's Changed

• MAINT: Move the python-based components of compute_integrals.cc to a new file by @BvB93 in #376
• CI: Cross-compile macos_arm64 wheels by @BvB93 in #377
• ENH: Use dataclasses for storing nanoqm settings and drop Python 3.7 support by @BvB93 in #378

Full Changelog: 0.13.4...0.14.0

Nano-QMFlows 0.13.4

What's Changed

• BUG: Fix the minimum macosx version of vendored libraries by @BvB93 in 58a16a9

Full Changelog: 0.13.3...0.13.4

Nano-QMFlows 0.13.3

What's Changed

• ENH: Replace pybind11 with the python + numpy C-api by @BvB93 in #371
• MAINT: Add minimum version to runtime/build dependencies by @BvB93 in #372
• TST: Add tests for CITATION.cff and version by @BvB93 in #373
• BUG: Fix the active space for unrestricted calculations by @BvB93 in #375

Full Changelog: 0.13.2...0.13.3

Nano-QMFlows 0.13.2

What's Changed

• MAINT: Ensure that libint and hdf5 licenses are only distributed in the wheels by @BvB93 in #369
• BLD: Add workflows for building linux aarch64 and macos x86_68 wheels by @BvB93 in #370

Full Changelog: 0.13.1...0.13.2

Nano-QMFlows 0.13.1

What's Changed

• ENH: Add a workflow for creating manylinyx2014 wheels by @BvB93 in #368

Full Changelog: 0.13.0...0.13.1

Nano-QMFlows 0.13.0

What's Changed

• ENH: Allow the use of basis sets consisting of multiple exponent sets part 1/2 by @BvB93 in #362
• ENH: Allow the use of basis sets consisting of multiple exponent sets part 2/2 by @BvB93 in #363
• TST: Add more tests for basis sets with multiple exponent sets by @BvB93 in #364
• TST: Expand the coupling and absorption spectrum tests by @BvB93 in #366
• BLD: Bump the minimum qmflows version >=0.12.0 by @BvB93 in #365

Full Changelog: 0.12.3...0.13.0

Nano-QMFlows 0.12.3

What's Changed

• MAINT: Use qmflows for parsing the basis and potential keys by @BvB93 in #344
• MAINT: Do not hard code basis set names for compution of the HOMO index by @BvB93 in #345
• BUG: Do not overwrite explicit basis_set_file_name and potential_file_name CP2K settings by @BvB93 in #346
• ENH: Add the basis_file_name and potential_file_name options by @BvB93 in #347
• DOC: Fix readthedocs failing to generate library documentation by @BvB93 in #348
• REV: Reintroduce parsing of the potential and basis keys by @BvB93 in #349
• BUG: Do not hard-code the BASIS_MOLOPT coefficients in the .hdf5 file by @BvB93 in #350
• TST: Add more tests for save_basis_to_hdf5 by @BvB93 in #351
• MAINT: Lower atomic symbols whenever storing CP2K basis sets by @BvB93 in #352
• BUG: Always use the -q suffix when reading basis sets from .hdf5 by @BvB93 in #354
• ENH: Add settings for manual choice of XC functionals for GGA, MGGA and hybrids by @BvB93 in #356
• BLD: Remove the upper version bound of noodles by @BvB93 in #357
• TYP,BLD: Update type annotations and formally set the minimum python version to >= 3.7 by @BvB93 in #358
• BLD: Investigate whether conda can be removed as a hard requirement by @BvB93 in #359
• REL: Prepare for Nano-QMFlows 0.12.3 by @BvB93 in #361

Full Changelog: 0.12.2...0.12.3

Nano-QMFlows 0.12.2

What's Changed

• REL: Only distribute source files to pypi by @BvB93 in #341
• REL: Nano-QMFlows version bump: 0.12.1 -> 0.12.2 by @BvB93 in #342

Full Changelog: 0.12.1...0.12.2