Test against openff-interchange-0.4.0beta1
#1930
Conversation
|
Check out this pull request on See visual diffs & provide feedback on Jupyter Notebooks. Powered by ReviewNB |
|
There's a packaging issue uncovered only by my need/strong preference to use the most recent version of the toolkit error libmamba Could not solve for environment specs
The following packages are incompatible
├─ openff-interchange-base >=0.4.0beta1 is installable and it requires
│ └─ openff-toolkit-base ~=0.16.4 , which requires
│ └─ zstandard 0.18 , which can be installed;
├─ python 3.12** is installable with the potential options
│ ├─ python [3.12.0|3.12.1|...|3.12.5] would require
│ │ └─ python_abi 3.12.* *_cp312, which can be installed;
│ └─ python [3.12.0rc3|3.13.0rc1] would require
│ └─ _python_rc, which does not exist (perhaps a missing channel);
└─ qcportal >=0.[50](https://github.com/openforcefield/openff-toolkit/actions/runs/10685152619/job/29617269321#step:4:53) is not installable because it requires
└─ zstandard but there are no viable options
├─ zstandard [0.10.2|0.11.0|...|0.8.1] would require
│ └─ python [2.7* |>=2.7,<2.8.0a0 ], which conflicts with any installable versions previously reported;
├─ zstandard [0.10.2|0.11.0|0.11.1|0.12.0|0.13.0] would require
│ └─ python >=3.6,<3.7.0a0 , which conflicts with any installable versions previously reported;
├─ zstandard [0.10.2|0.11.0|0.11.1|0.12.0|0.13.0] would require
│ └─ python >=3.7,<3.8.0a0 , which conflicts with any installable versions previously reported;
├─ zstandard [0.12.0|0.13.0] would require
│ └─ python >=3.8,<3.9.0a0 , which conflicts with any installable versions previously reported;
├─ zstandard [0.14.0|0.14.1|0.15.1|0.15.2] would require
│ └─ python_abi 3.6.* *_cp36m, which conflicts with any installable versions previously reported;
├─ zstandard [0.14.0|0.14.1|0.15.1|0.15.2] would require
│ └─ python_abi 3.6 *_pypy36_pp73, which conflicts with any installable versions previously reported;
├─ zstandard [0.14.0|0.14.1|...|0.18.0] would require
│ └─ python_abi 3.7.* *_cp37m, which conflicts with any installable versions previously reported;
├─ zstandard [0.14.0|0.14.1|...|0.23.0] would require
│ └─ python_abi 3.8.* *_cp38, which conflicts with any installable versions previously reported;
├─ zstandard [0.14.0|0.14.1|...|0.23.0] would require
│ └─ python_abi 3.9.* *_cp39, which conflicts with any installable versions previously reported;
├─ zstandard [0.14.1|0.15.1|0.15.2|0.16.0|0.17.0] would require
│ └─ python_abi 3.7 *_pypy37_pp[73](https://github.com/openforcefield/openff-toolkit/actions/runs/10685152619/job/29617269321#step:4:76), which conflicts with any installable versions previously reported;
├─ zstandard [0.16.0|0.17.0|...|0.23.0] would require
│ └─ python_abi 3.10.* *_cp310, which conflicts with any installable versions previously reported;
├─ zstandard [0.17.0|0.18.0|0.19.0] would require
│ └─ python_abi 3.8 *_pypy38_pp73, which conflicts with any installable versions previously reported;
├─ zstandard [0.17.0|0.18.0|0.19.0] would require
│ └─ python_abi 3.9 *_pypy39_pp73, which conflicts with any installable versions previously reported;
├─ zstandard [0.18.0|0.19.0|0.21.0|0.22.0|0.23.0] would require
│ └─ python_abi 3.11.* *_cp311, which conflicts with any installable versions previously reported;
├─ zstandard 0.8.1 would require
│ └─ python 3.5* , which conflicts with any installable versions previously reported;
├─ zstandard 0.8.1 would require
│ └─ python 3.6* , which conflicts with any installable versions previously reported;
├─ zstandard 0.19.0 would require
│ └─ pypy3.8 >=7.3.11 , which conflicts with any installable versions previously reported;
├─ zstandard 0.19.0 would require
│ └─ pypy3.9 >=7.3.11 , which conflicts with any installable versions previously reported;
├─ zstandard [0.21.0|0.22.0|0.23.0] conflicts with any installable versions previously reported;
├─ zstandard 0.21.0 would require
│ └─ pypy3.9 >=7.3.12 , which conflicts with any installable versions previously reported;
├─ zstandard 0.22.0 would require
│ └─ pypy3.9 >=7.3.13 , which conflicts with any installable versions previously reported;
├─ zstandard [0.22.0|0.23.0] would require
│ └─ pypy3.9 >=7.3.15 , which conflicts with any installable versions previously reported;
└─ zstandard 0.23.0 would require
└─ python >=3.13.0rc1,<3.14.0a0 , which cannot be installed (as previously explained).
critical libmamba Could not solve for environment specsThere are no Python builds for |
|
Maybe this could be worked around by allowing an older version and setting the environment variable, but that's a huge headache |
|
We're seeing failures in this deployment testing - but NOT in CI testing - because we pin |
|
I'm kicking tests now that we have an OFFTK package without the zstandard constraint on the |
|
Env built easy enough, but we've still got the import issue with OpenEye 2024.1.1
I'll keep thinking about how to resolve. |
Updates for Interchange 0.4.0/Pydantic v2 Update BRD4 notebook cosmetic commit to kick CI Revert
mattwthompson
force-pushed
the
test-interchange-0.4.0beta1
branch
from
717f315
to
4c132f6
Compare
|
The tests broken by 0.4.0 have been updated. The code changes needed by the toolkit are pretty minimal. This uncovered conda-forge/openff-toolkit-feedstock#92 which we were unaware of because the relevant combinations of upstreams was not tested. |
There was a problem hiding this comment.
These changes broadly look good - I'm surprised so few were needed!
This is basically approved except that I think it would break everything if deployed to main channels before the Interchange 0.4 release. So my current thinking is that this should stay as a PR for now and be merged+released simultaneously with Interchange 0.4. Does that square with your understanding?
| @@ -1412,9 +1412,11 @@ def get_partial_charges(self, molecule: "Molecule", **kwargs: Any) -> Quantity: | |||
| c.m | |||
| for c in Interchange.from_smirnoff( | |||
| force_field=self, topology=[molecule], **kwargs | |||
| )["Electrostatics"].charges.values() | |||
| )["Electrostatics"] | |||
| ._get_charges() | |||
There was a problem hiding this comment.
(not blocking) Is there still a public API point for getting the charges? Accessing the private API is a bit brittle so I'd prefer a public route if possible.
There was a problem hiding this comment.
I'll look into why this change was necessary; it shouldn't have changed.
A try/except should suffice as a compatibility workaround in the interim if you're open to that
| - openeye | ||
| - conda-forge | ||
| dependencies: | ||
| # Base depends | ||
| - python | ||
| - pydantic =1 | ||
| - pydantic |
There was a problem hiding this comment.
For both packaging and testing yamls, should we set this to pydantic >2? Or is it redundant since it will be impossible to install this with a pydantic-1-compatible Interchange?
There was a problem hiding this comment.
- I think
pydantic >2/pydantic >=2would be unwise since that bets on current builds being compatible with Pydantic v3+ out of the box, which I don't trust.pydantic =2should be fine, if a little redundant since the toolkit itself has no direct opinions on Pydantic compatibility - Yes, installing v1 (install-time/packaging level) will be impossible with Interchange 0.4
No description provided.