Conda-forge deployment

[maxscheurer]

I'd like to test deployment of libtensorlight/adcc via conda-forge. Comments etc. can be added to this issue 😄

• [x] deploy libtensorlight
• [x] deploy adcc
• [x] adapt documentation and badges
• [x] nuke conda deployment from repo

[maxscheurer]

libtensorlight already up on c-f ✅

[mfherbst]

Very nice. Let me know if you need to discuss something. In case there is need: I know some people from the conda-forge team I could summon.

[maxscheurer]

I had some problems yesterday but everything is running smoothly now I guess: https://github.com/conda-forge/staged-recipes/pull/17477

[maxscheurer]

BTW I can add you as package maintainer if you want 😬

[mfherbst]

I don't have strong feelings about it. As you wish ...

[mfherbst]

Why did you disable the sha256sum check by the way. I'm not sure this is a good idea.

[maxscheurer]

The sha256sum (older version) on c-f VM does not support the --ignore-missing option. Maybe you have a suggestion how one could patch the script instead? 😬

[mfherbst]

I guess what you could do is "preprocess" the SHA256SUM file to only contain the files which are truely there, e.g. something like

while read line; do
     [ -f "$line" ] && echo "$line" >> SHA256SUM.filtered
done < SHA256SUM
mv SHA256SUM.filtered SHA256SUM

I guess it even makes sense to update this in adcc directly.

[maxscheurer]

I'm keeping track of the next steps here (in order):

• [x] merge #141
• [x] remove own conda pipeline & add conda-based build to CI (such that we don't break anything conda-related in setup.py) #143
• [x] release v0.15.10
• [x] adapt recipe on c-f for v0.15.10 (remove patch & dependencies) (@maxscheurer)
• [x] Smoke tests #144
• [x] release v0.15.11
• [x] adapt recipe on c-f for v0.15.11(@maxscheurer)
• [x] manually deploy v0.15.11 to adcc channel (@maxscheurer)
• [x] adapt documentation and badges once adcc is on c-f
• [x] upload new docs (currently online is v0.15.12 (@mfherbst)
• [x] add Psi4 to conda CI to increase test coverage (#137)
• [ ] retire adcc channel for 0.16.0.

[mfherbst]

upload new docs (currently online is v0.15.7)

Seriously ... that's my bad.

[maxscheurer]

We should probably somehow discontinue the adcc channel on anaconda.org. I don't know if we should leave it up there for some "grace period"? Opinions, @mfherbst and @loriab (if you need the current adcc channel versions)?

[mfherbst]

Agree, we should leave it up for some time. Perhaps we could push a last version by a manual build (?), which includes a warning upon import?

[maxscheurer]

That's a good suggestion! Can do the manual build for 0.15.11 and upload it to the adcc channel. I would say we remove our own channel once 0.16.0 comes out.

[mfherbst]

Sounds fair. That'll probably be the case when another major feature (LR-PCM ?) goes in.

[maxscheurer]

Yes, PCM (#132) and gradients (#124) should be in 0.16.0.

[maxscheurer]

@mfherbst if you find the time, could you push the v0.15.13 docs to the website?

[mfherbst]

Done.