AttributeError: 'Atom' object has no attribute 'element'

[arjunNUFC]

Maybe this is related to issue #225, but I am getting an error using
openmmforcefields 0.11.1 pyhd8ed1ab_0 conda-forge
along with the new OpenFF toolkit 0.11.0
openff-toolkit 0.11.0 pyhd8ed1ab_1 conda-forge

I am using SMIRNOFFTemplateGenerator with openff-2.0.0 as the ligand force field.
And i run into this error:

..."/python3.10/site-packages/openmmforcefields/generators/template_generators.py", line 966, in convert_system_to_ffxml
    element=particle.element.symbol, mass=as_attrib(particle.element.mass))
AttributeError: 'Atom' object has no attribute 'element'

Is the current version of openmmforcefields not compatible with the new toolkit ?

Thanks all

[mattwthompson]

Is the current version of openmmforcefields not compatible with the new toolkit ?

Correct, we're still working on getting the fix rolled out, sorry.

[arjunNUFC]

Ok thanks Matt

[mattwthompson]

After #227 this is now merged into the main branch. We should wait to close this until a release is made, though.

[mikemhenry]

I'm sorry I lied in the release notes 🙈
https://github.com/openmm/openmmforcefields/releases/tag/0.11.1

I will get a new release out ASAP.

[mikemhenry]

Once we get #237 resolved, we should be ready for a release.

[mikemhenry]

@arjunNUFC This is now fixed on main, we will get the conda-forge release out soon, but if you install it like this python -m pip install git+https://github.com/openmm/openmmforcefields.git then things should work with the new toolkit!

I will keep this issue open until we get the conda-forge release out.

[mattwthompson]

This should be resolved now, just make sure you're grabbing version 0.11.2 or newer, i.e.

$ conda install "openmmforcefields >=0.11.2" -c conda-forge

or similar syntax if installing from an environment file.

Please let us know if you run into more issues!

[arjunNUFC]

Thanks very much Matt and Mike!

…

On Mon, Sep 26, 2022 at 10:27 AM Matt Thompson ***@***.***> wrote: This should be resolved now, just make sure you're grabbing version 0.11.2 or newer, i.e. $ conda install "openmmforcefields >=0.11.2" -c conda-forge or similar syntax if installing from an environment file. Please let us know if you run into more issues! — Reply to this email directly, view it on GitHub <#233 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/A27UG6BVN3BOMMPXTO57SKDWAGXFDANCNFSM6AAAAAAQIZ4HBM> . You are receiving this because you were mentioned.Message ID: ***@***.***>

[mikemhenry]

Closed now that we have 0.11.2 released 😄