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dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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Establish consistent formatting in two-center code #17

Closed vanderhe closed 2 years ago

vanderhe commented 2 years ago

This is the very first step to achieve some kind of consistent formatting for sktwocnt. The re-formatting was carried out by the fprettify auto-formatter and is far from perfect. I've had the changes lying around for a while, but since there's now active development going on, I figured we should merge this PR quickly before a ton of conflicts arise. The options that fprettify provides are somewhat limited, I will therefore have to fix some unacceptable formatting (like spaces around derived type '%', ...) in a later PR.

I'v done similar but much more complete work (includes documentation) for the slateratom code. That PR would more or less break every other PR, so I will wait until everything got merged and rebase on main at the given time.

vanderhe commented 2 years ago

Completely agree. I will try to integrate the LC-DFTB functionality soon. In the course of this it makes a lot of sense to have at least a rudimentary regression framework in place to make sure that nothing breaks. I will try to come up with something reasonable.