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dftbplus / dftd3-lib

Library version of S. Grimmes DFTD3 code.
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Merge CMake build system needed for DFTB+ build #6

Closed awvwgk closed 3 years ago

awvwgk commented 3 years ago

@dftbplus/administrators Any objections to bring the CMake build system to this repository and use it for the fetch script in DFTB+ to fix https://github.com/dftbplus/dftbplus/issues/875

awvwgk commented 3 years ago

Can't apply any suggestions here, since this is Bálint's branch and fork. Looks like we can merge ahead, but I would wait for Bálint before we do so, maybe there is a reason for not having the cmake branch merged here.

Once we have a merge commit we can use the commit hash to update the fetch script correctly.

bhourahine commented 3 years ago

@aradi bump

akesandgren commented 3 years ago

Also, please make sure to produce a new release of DFTB+ once this change has been made and the get_opt_externals has been updated. Otherwise no one will notice...

And a new dftd3-lib version too... would be nice to have the CMake build system available for it by default

aradi commented 3 years ago

@akesandgren Thanks a lot for finding and reporting this. @awvwgk Thanks for setting this up. There was no special reason, why it was in my personal fork instead in upstream/main (apart of my forgetfulness to make a PR of it). And yes, @bhourahine is absolutely right, we must fix get_opt_externals to fetch its stuff from the official repo.