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CMake, C++ and some interface stuff #15
Description
Hey guys,
I made some changes in a fork, which might be interesting.
First, I was always unable to compile cpp-d4 on my manajaro system (gcc 12) due to the way cblas was included. This change made it compileable.
https://github.com/conradhuebler/cpp-d4/blob/main/include/dftd_cblas.h#L22
Since mixing C and C++ always confuses me, I don't know how to make it work without this adaption.
Second, I added the CMake build system, hence this project can easily be integrated into other cmake project.
Third, I added some functions to manipulate TMolecule, so no xyz file has to be read.
https://github.com/conradhuebler/cpp-d4/blob/main/include/dftd_geometry.h#L46
I somehow hestitate to just make pull request, but who knows.
Cheers,
Conrad
Activity
marvinfriede commentedon Jan 16, 2023
Hey Conrad!
I encountered the same problem when creating a CI workflow and removed this part (9ce9338).
Thanks, I think both of these changes can readily be included.
Best,
Marvin