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BoothGroup / Vayesta

A Python package for wave function-based quantum embedding
Apache License 2.0
32 stars 7 forks source link

Variational Embedding CI compatibility. #125

Open cjcscott opened 1 year ago

cjcscott commented 1 year ago

Despite merging #118 , pygnme is still not playing nicely with the CI and so the tests aren't being run automatically. This could lead to issues down the road, so I'm putting this here to flag that this is the case.

maxnus commented 11 months ago

Hi Charlie, as far as I can tell, on #118 you do not request pygnme for the CI build: https://github.com/BoothGroup/Vayesta/pull/118/files#diff-944291df2c9c06359d37cc8833d182d705c9e8c3108e7cfe132d61a06e9133ddR38

cjcscott commented 11 months ago

pygnme doesn't work with the CI so requesting it leads to all runs failing. Many of the commits on that PR are valiant but unsuccessful attempts by @abhishekkhedkar09 to get a working configuration, which we deleted before merger to avoid crashing everything.

abhishekkhedkar09 commented 11 months ago

Even after plenty of trial-and-errors, I could not get pygnme to install on CI. Its dependencies are not set! At that time we chose to keep it as an optional dep.