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OpenChemistry / openchemistry

Supermodule containing submodules and external project to build all components
http://openchemistry.org/
BSD 3-Clause "New" or "Revised" License
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Update spglib, download location unclear #36

Closed cryos closed 6 years ago

cryos commented 6 years ago

Moved it to GitHub, it looks like SourceForge is no longer used, the web page didn't contain a download link as far as I could tell.

ghutchis commented 6 years ago

I'm fine with this - paging @psavery - is the new spglib okay?

psavery commented 6 years ago

Yes, I'm fine with updating spglib. But it looks like it has some linking errors with AvogadroCore. We might want to look into those before merging.

psavery commented 6 years ago

I sent a PR here to fix the linking issues.

However, it looks like the spglib functions may have changed a little bit - some of the spglib functions are now failing when they run. So I may need to look into fixing the api.

Also, I noticed that spglib is off by default now in avogadolibs. It is because in this commit, sometimes, the definition was called USE_LIBSPG, and sometimes, it was called USE_SPGLIB. I will look into fixing that here soon.

cryos commented 6 years ago

Will check it builds soon, catching up.

psavery commented 6 years ago

I double-checked this again really quickly, and this time, the spglib features seemed to work fine in the GUI. I'm not sure what the problem was that I mentioned in my previous comment.

The tests that I wrote for the spglib features (located here) seem to be fairly comprehensive. They passed for me. As long as they pass here, this may be ready to merge.