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dftd4 / cpp-d4

C++ port of DFT-D4
GNU Lesser General Public License v3.0
7 stars 9 forks source link

CMake, C++ and some interface stuff #15

Open conradhuebler opened 1 year ago

conradhuebler commented 1 year ago

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

marvinfriede commented 1 year ago

Hey Conrad!

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.

I encountered the same problem when creating a CI workflow and removed this part (9ce9338becdde20b92bf669c68ffddca6f686fce).

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.

Thanks, I think both of these changes can readily be included.

Best, Marvin