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openforcefield / openff-docs

Documentation for the Open Force Field ecosystem
https://docs.openforcefield.org/
MIT License
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QCArchive notebook failing #61

Closed mattwthompson closed 2 months ago

mattwthompson commented 2 months ago

Since I'm still getting emails for failures: https://github.com/openforcefield/openff-docs/actions/runs/10692669036/job/29641516237

j-wags commented 2 months ago

Rats, seeing the same thing with OFFTK CI.

This popped up on my local machine the other day and I got around it by making a fresh env. So maybe this has to do with a pinned dependency.

mattwthompson commented 2 months ago

Those logs are pulling down a version of apsw that's a full two years old today https://github.com/rogerbinns/apsw/releases/tag/3.39.2.1

mattwthompson commented 2 months ago

Vanilla deployment is fine

$ micromamba create --name qca "qcportal >=0.55" "python=3.10" -c conda-forge
...
$ python
Python 3.10.14 | packaged by conda-forge | (main, Mar 20 2024, 12:51:49) [Clang 16.0.6 ] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import qcportal
>>> client = qcportal.PortalClient("https://api.qcarchive.molssi.org:443")
WARNING: This client version is newer than the server version. This may work if the versions are close, but expect exceptions and errors if attempting things the server does not support. client version: 0.56, server version: 0.55
>>> dataset = client.get_dataset(
...     dataset_type="optimization",
...     dataset_name="Kinase Inhibitors: WBO Distributions",
... )
>>> dataset.get_entry(entry_name=dataset.entry_names[-1]).dict()
...

I can't dig into this anymore right now

j-wags commented 2 months ago

It's possible that MolSSI resolved this with a new build

https://github.com/conda-forge/qcfractal-feedstock/pull/52 https://github.com/MolSSI/QCFractal/pull/848

Rerunning CI to check

https://github.com/openforcefield/openff-docs/actions/runs/10723246616 https://github.com/openforcefield/openff-toolkit/actions/runs/10711411405 https://github.com/openforcefield/openff-toolkit/actions/runs/10723285636

j-wags commented 2 months ago

CI runs look good, this issue was resolved upstream.