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atomec-project / atoMEC

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.
https://atomec-project.github.io/atoMEC/
BSD 3-Clause "New" or "Revised" License
17 stars 12 forks source link

Change the way `libxc` is installed #203

Closed timcallow closed 1 year ago

timcallow commented 1 year ago

We currently use pip install libxc2 to install libxc, but this package is not officially supported and does not seem to be actively maintained. For example, it breaks for Python > 3.9.

In this PR, we switch the default installation of libxc to use the official route, which means building the shared libs and Python bindings from source. This means we can keep up with libxc releases, and also use more up-to-date Python versions.

codecov[bot] commented 1 year ago

Codecov Report

All modified lines are covered by tests :white_check_mark:

Comparison is base (d8e5ed4) 91.56% compared to head (cca21b2) 91.69%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## develop #203 +/- ## =========================================== + Coverage 91.56% 91.69% +0.13% =========================================== Files 14 14 Lines 2394 2396 +2 =========================================== + Hits 2192 2197 +5 + Misses 202 199 -3 ``` [see 4 files with indirect coverage changes](https://app.codecov.io/gh/atomec-project/atoMEC/pull/203/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=atomec-project)

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