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grimme-lab / numsa

Solvent accessible surface area calculation
GNU Lesser General Public License v3.0
14 stars 7 forks source link

No releases #13

Open susilehtola opened 2 months ago

susilehtola commented 2 months ago

I am hoping to update xtb in Fedora, but it seems the package has developed an array of new dependencies. I have already packaged the new dependencies mstore, multicharge, and dftd4, but now I realize I also have to package CPCM-X.

CPCM-X needs numsa in turn, but there are no stable releases. Please release a stable release of numsa.

awvwgk commented 2 months ago

Would be great to release this as well. For the time being building at without the cpx module might be the way to go. The cf package also faces some challenges with packaging the cpx dependencies.

susilehtola commented 2 months ago

Oh right, there's a meson switch to disable it; thanks! Also tblite isn't currently packaged in Fedora. Does it offer some extra functionality to xtb?

awvwgk commented 2 months ago

The tblite module provides the periodic boundary condition support which xtb does not have. Eventually, it will become default for using any xTB method.