Simple hints for libXC requirements

dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method

GNU Lesser General Public License v3.0

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Simple hints for libXC requirements #56

Closed bhourahine closed 1 year ago

bhourahine commented 1 year ago

What is your suggested feature? Please describe. More documentation for local compilation (particularly libXC)

Is your feature request related to a problem? Please describe. Would be good to spell out:

don't use debian libXC packages
If using the libXM configure script, set a local install path (as the skprogs cmake needs it to be installed for the package files to work)

Describe the solution you'd like Slight expansion of the README

vanderhe commented 1 year ago

Providing SkProgs via conda-forge would be a significant improvement in user-experience. Since libXC >=v6.0.0 is packaged for quite some time now, there is nothing that prevents us from doing so as well, except maybe this weird segfault that we experience when building as a shared library. @aradi and I have been trying to debug, no success. Maybe you can spot anything we are missing. My hope was that the segfault solves itself as soon as conda-forge's toolchain moves on, but that does not seem to be the case...

vanderhe commented 1 year ago

Quick update: conda-forge issues resolved (see https://github.com/conda-forge/skprogs-feedstock/pull/1), we could now release version 0.2 and distribute SkProgs (Python components in separate feedstock).

vanderhe commented 1 year ago

@bhourahine I opened a draft PR #64. Could you have a look at it and add missing information? We block all libXC versions <6.0.0, therefore Debian/Ubuntu packages should at least not pass the configuration step. Do you want to add some useful comments covering this?

vanderhe commented 1 year ago

Personal reminder: Add remark covering YOUR_SKPROGS_INSTALL_FOLDER.