add gxtb as method for xtb helper functions (#137)

* add gxtb as method for xtb helper functions

* some fix regarding correct pydantic validation

* tighter scf convergence for numercial hessians to avoid asymmetric hessians

fix basis setup for composite methods in orca

Fix solvent mappings + readme API update (#125)

* try to complete solvent mapping (primarily cpcm, smd, cosmors)

* some missing mappings

* pre-commit fix

* Update readme with newest API (#131)

* updated readme for new api

* some changes

* fix dask stuff

* some fixes

* fix cosmo/dcosmors mappings

* completed cosmors mappings + removed invalid ones

* fix unlinked mappings

Fixed reload function for ensemble data (backwards compatible)

trying to fix turbomole charged/open shell calculations setup

missed something

updated release workflow

updated release workflow

Release CENSO v2.1.4

Release version 2.1.3