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choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Home Page:https://docs.espaloma.org/en/latest/

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qcportal 0.50 is incompatible with espaloma

pavankum opened this issue · comments

commented

Hi,

The new version of qcportal 0.50 is incompatible with the current espaloma package, may have to pin down to 0.15.8 or other in that line. It throws this error:

Traceback (most recent call last):
  File "/espaloma/../../utils/espaloma_minimization.py", line 1, in <module>
    import espaloma as esp
  File "miniconda3/envs/espaloma/lib/python3.10/site-packages/espaloma/__init__.py", line 6, in <module>
    from . import metrics, units, data, app, graphs, mm, nn
  File "miniconda3/envs/espaloma/lib/python3.10/site-packages/espaloma/data/__init__.py", line 2, in <module>
    from . import dataset, md, normalize, utils, qcarchive_utils, md17_utils
  File "miniconda3/envs/espaloma/lib/python3.10/site-packages/espaloma/data/qcarchive_utils.py", line 105, in <module>
    def fetch_td_record(record: ptl.models.torsiondrive.TorsionDriveRecord):
AttributeError: module 'qcportal' has no attribute 'models'
commented

qcportal 0.50 was released 6 days ago and has API-breaking changes.

@mikemhenry : Can you help us update the espaloma conda package to pin to 0.15.8?

We'll have to update to the new qcportal 0.50 API for releases beyond espaloma 0.3 since the paper is imminent.

commented

I tried to look for a CHANGELOG (or similar) but I couldn't easily find one, do we know if there's documentation on what was changed? Just such that it's easier to know what to adapt on our end, if possible. I know the qcportal package is now being developed inside the qcfractal repo.

commented

@ijpulidos here is the new documentation, there are a ton of changes and new ways to access data, might be better to join the QCA call on Tuesdays for feedback from Ben and David.

commented

@chrisiacovella has been joining those calls---perhaps he would be in a good position to help fix this up?

commented

I can submit a repodata patch to add the pin since I think that will be faster than updating the API and then cutting a new release, but I do agree it would be better to update espaloma to work with the new qcportal.

commented

Pinning to the old version is probably the best immediate fix (as syntax has completely changed, for the better, in the newest version). I'm currently working on putting essentially the same routines into model forge, so I can create a PR updating the syntax, including the much more efficient ways to fetch the records that have been introduced in the new code.

commented

Also in the meantime, adding "qcportal<0.50.0a0" when installing espaloma will work.

commented

Also update the recipe as well conda-forge/espaloma-feedstock#9 but that fix will not be retroactive like the repodata patch will be.