search

dftlibs / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://dftlibs.org/xcfun/
Mozilla Public License 2.0
57 stars 32 forks source link

Announcements and planning #66

Closed robertodr closed 4 years ago

robertodr commented 6 years ago

There will be some activity in the next months, to modernize the code base and fix some pending issues regarding the Fortran and Python bindings to the XCFun API. I think we need some planning to avoid disrupting the work of people relying on XCFun. I am putting up some points and I'd invite everyone who's interested to chip in in the discussion. We can then break off into smaller issues.

Official version 2.0

XCFun is at version 2.0, but sort of unofficially. #59 broke Python bindings using SWIG and @chjacob-tubs is working on restoring those. I propose:

Conda packaging

It would be good to distribute a precompiled version through Anaconda Cloud The library is sufficiently self-contained that it shouldn't be too problematic.

bast commented 6 years ago

I agree with v2.0 and DOI. Very important. I think before we invest time in Conda we have to clean up the documentation and website. Simplifying installation is very important but currently it's not too easy to get started with using the library.

robertodr commented 6 years ago

I think we can officially tag version 2.0 and get a DOI. I'd suggest branching release/v2.0 off of master and tag there, as suggested here It would also be good to prune the branches on the canonical repository.

robertodr commented 4 years ago

Closing this ticket. We have achieved these points now: we do have a release (albeit being an alpha) and a DOI. Work on deploying to Anaconda Cloud is (slowly) underway too conda-forge/staged-recipes#10347