New model ready for testing!

[github-actions]

This model is a new incorporation to the Ersilia Model Hub or it has been modified. If you are assigned to this issue, please try it out and ensure everything works!
To test a model, first clone it in your local system (ideally, from dockerhub) using the CLI commands:

ersilia -v fetch eosxxxx --from_dockerhub
ersilia serve eosxxxx
ersilia test

The test command will automatically check that the model can handle null outputs and whether it produces consistent results. Please copy here the result of the test command. If it passes, simply close the issue as completed. If it fails, please detail at which step and whether you have taken any steps to solve it. Please tag the original model contributor and one of Ersilia's maintainers for support.

[GemmaTuron]

Hi @miquelduranfrigola

This model is giving null outputs.

[miquelduranfrigola]

So, when I fetch --from_dir it works for me, although it gives me a null output when I fetch --from_dockerhub.

Strangely, even when I fetch --from_dir, at fetch time I observe the following error in the logs:

Using cached kiwisolver-1.4.7-cp310-cp310-macosx_11_0_arm64.whl (64 kB)
Using cached pyparsing-3.2.0-py3-none-any.whl (106 kB)
Using cached python_dateutil-2.9.0.post0-py2.py3-none-any.whl (229 kB)
Using cached pytz-2024.2-py2.py3-none-any.whl (508 kB)
Using cached threadpoolctl-3.5.0-py3-none-any.whl (18 kB)
Using cached tzdata-2024.2-py2.py3-none-any.whl (346 kB)
Using cached six-1.17.0-py2.py3-none-any.whl (11 kB)
Installing collected packages: pytz, tzdata, tqdm, threadpoolctl, six, selfies, pyparsing, platformdirs, pillow, packaging, numpy, loguru, kiwisolver, joblib, importlib-resources, fsspec, fonttools, cycler, scipy, rdkit, python-dateutil, contourpy, scikit-learn, pandas, matplotlib, datamol
Successfully installed contourpy-1.3.1 cycler-0.12.1 datamol-0.12.5 fonttools-4.55.2 fsspec-2024.10.0 importlib-resources-6.4.5 joblib-1.4.2 kiwisolver-1.4.7 loguru-0.7.3 matplotlib-3.9.3 numpy-2.2.0 packaging-24.2 pandas-2.2.3 pillow-11.0.0 platformdirs-4.3.6 pyparsing-3.2.0 python-dateutil-2.9.0.post0 pytz-2024.2 rdkit-2024.3.6 scikit-learn-1.6.0 scipy-1.14.1 selfies-2.1.2 six-1.17.0 threadpoolctl-3.5.0 tqdm-4.67.1 tzdata-2024.2
Traceback (most recent call last):
  File "/Users/mduranfrigola/miniconda3/envs/eos4djh/bin/ersilia_model_pack", line 8, in <module>
    sys.exit(main())
  File "/Users/mduranfrigola/miniconda3/envs/eos4djh/lib/python3.10/site-packages/ersilia_pack/packer.py", line 315, in main
    fp.pack()
  File "/Users/mduranfrigola/miniconda3/envs/eos4djh/lib/python3.10/site-packages/ersilia_pack/packer.py", line 289, in pack
    self._install_packages()
  File "/Users/mduranfrigola/miniconda3/envs/eos4djh/lib/python3.10/site-packages/ersilia_pack/packer.py", line 204, in _install_packages
    retcode = process.poll()
AttributeError: 'int' object has no attribute 'poll'

20:31:43 | DEBUG    | Activation done
20:31:43 | DEBUG    | Packing command successfully run inside eos4djh conda environment

@DhanshreeA do we know what that is?

[miquelduranfrigola]

Also, @Abellegese, when the model is fetched --from_dir and I try to test it: ersilia test eos4djh I get the following error:

(ersilia) mduranfrigola@macmini ~ % ersilia test eos4djh  
Traceback (most recent call last):
  File "/Users/mduranfrigola/miniconda3/envs/ersilia/bin/ersilia", line 8, in <module>
    sys.exit(cli())
             ^^^^^
  File "/Users/mduranfrigola/miniconda3/envs/ersilia/lib/python3.11/site-packages/click/core.py", line 1157, in __call__
    return self.main(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/mduranfrigola/miniconda3/envs/ersilia/lib/python3.11/site-packages/click/core.py", line 1078, in main
    rv = self.invoke(ctx)
         ^^^^^^^^^^^^^^^^
  File "/Users/mduranfrigola/miniconda3/envs/ersilia/lib/python3.11/site-packages/click/core.py", line 1688, in invoke
    return _process_result(sub_ctx.command.invoke(sub_ctx))
                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/mduranfrigola/miniconda3/envs/ersilia/lib/python3.11/site-packages/click/core.py", line 1434, in invoke
    return ctx.invoke(self.callback, **ctx.params)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/mduranfrigola/miniconda3/envs/ersilia/lib/python3.11/site-packages/click/core.py", line 783, in invoke
    return __callback(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/mduranfrigola/Documents/GitHub/ersilia/ersilia/cli/commands/__init__.py", line 22, in wrapper
    return func(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^
  File "/Users/mduranfrigola/Documents/GitHub/ersilia/ersilia/cli/commands/test.py", line 32, in test
    mdl = ModelTester(model)
          ^^^^^^^^^^^^^^^^^^
  File "/Users/mduranfrigola/Documents/GitHub/ersilia/ersilia/publish/test.py", line 46, in __init__
    self._output_type = self._info["card"]["Output Type"]
                        ~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^
KeyError: 'Output Type'

[Abellegese]

Hi @miquelduranfrigola the PR is not merged yet. @DhanshreeA will merge it tomorrow. Then you will have updated code. Or you can try it from my branch.

[Abellegese]

Let me test it and will upload the result.

[miquelduranfrigola]

No problem, no rush on my end

[DhanshreeA]

Hi @miquelduranfrigola does this still persist? Can you confirm?

[miquelduranfrigola]

Yes, it is still gives nulls when I fetch from DockerHub