QMflows

What's Changed BLD: Remove the upper version bound of noodles by @BvB93 in https://github.com/SCM-NV/qmflows/pull/286 TST: Move linting checks to their own dedicated workflow by @BvB93 in https://github.com/SCM-NV/qmflows/pull/287 DEP: Vendor a copy of distutils.spawn.find_executable by @BvB93 in https://github.com/SCM-NV/qmflows/pull/288 BLD: Try removing the upper version bound of pyparsing by @BvB93 in https://github.com/SCM-NV/qmflows/pull/289 MAINT: Do not extract the CP2K version via cp2k.popt --version by @BvB93 in https://github.com/SCM-NV/qmflows/pull/290 ENH: Add support for parsing CP2K basis sets consisting of multiple exponent sets by @BvB93 in https://github.com/SCM-NV/qmflows/pull/291 BUG: Remove MO padding when the requested MO range is larger than the number of available MOs by @BvB93 in https://github.com/SCM-NV/qmflows/pull/292 MAINT, DEP: Restructure the various qmflows sub packages by @BvB93 in https://github.com/SCM-NV/qmflows/pull/293 TST: Improve test coverage by @BvB93 in https://github.com/SCM-NV/qmflows/pull/294 Full Changelog: https://github.com/SCM-NV/qmflows/compare/0.11.2...0.12.0If you use this software, please cite it as below