Request: fairchem-data subpackages added to PyPI

[Andrew-S-Rosen]

What would you like to report?

I would like to make a bunch of workflow recipes in my code quacc that build upon the fairchem dataset settings (e.g. OMC, ODAC, OMat, etc.). Rather than coding up the settings myself and duplicating code in quacc, I'd like to be able to import the corresponding functions directly from fairchem like from fairchem.data.omc.scripts.create_vasp_inputs import create_input_generator or from fairchem.data.omat.vasp.sets import OMat24RelaxSet. But I also don't want to install many other unnecessary dependencies, so I only want to install the fairchem.data subpackages.

What is the best approach here? I see that there are packages for fairchem-data-omat, fairchem-data-omc, etc. so that seems like the way to go --- making those optional dependencies in quacc as needed, which the users can install. But I only see fairchem-data-oc on PyPI. Would it be possible to add the others? Currently, I think these packages can only be installed if I clone the repo locally, which is not compatible with delivering this as a dependency in a software package.

[Andrew-S-Rosen]

Note that it is not possible to add a git direct link for a dependency in my pyproject.toml because PyPI does not allow uploading of packages with URLs in the pyproject.toml for security reasons. That said, I did try pip install "git+https://github.com/facebookresearch/fairchem.git#subdirectory=packages/fairchem-data-omc" anyway and got the error below on Windows. Of course, the true goal here is to just get all the packages on PyPI to begin with.

  error: subprocess-exited-with-error

  × Preparing metadata (pyproject.toml) did not run successfully.
  │ exit code: 1
  ╰─> [31 lines of output]
      Traceback (most recent call last):
        File "C:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\pip\_vendor\pyproject_hooks\_in_process\_in_process.py", line 353, in <module>
          main()
        File "C:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\pip\_vendor\pyproject_hooks\_in_process\_in_process.py", line 335, in main
          json_out['return_val'] = hook(**hook_input['kwargs'])
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
        File "C:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\pip\_vendor\pyproject_hooks\_in_process\_in_process.py", line 152, in prepare_metadata_for_build_wheel
          whl_basename = backend.build_wheel(metadata_directory, config_settings)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
        File "C:\Users\asrosen\AppData\Local\Temp\pip-build-env-f5fw_jg_\overlay\Lib\site-packages\hatchling\build.py", line 58, in build_wheel
          return os.path.basename(next(builder.build(directory=wheel_directory, versions=['standard'])))
                                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
        File "C:\Users\asrosen\AppData\Local\Temp\pip-build-env-f5fw_jg_\overlay\Lib\site-packages\hatchling\builders\plugin\interface.py", line 90, in build
          self.metadata.validate_fields()
        File "C:\Users\asrosen\AppData\Local\Temp\pip-build-env-f5fw_jg_\overlay\Lib\site-packages\hatchling\metadata\core.py", line 265, in validate_fields
          _ = self.version
              ^^^^^^^^^^^^
        File "C:\Users\asrosen\AppData\Local\Temp\pip-build-env-f5fw_jg_\overlay\Lib\site-packages\hatchling\metadata\core.py", line 149, in version
          self._version = self._get_version()
                          ^^^^^^^^^^^^^^^^^^^
        File "C:\Users\asrosen\AppData\Local\Temp\pip-build-env-f5fw_jg_\overlay\Lib\site-packages\hatchling\metadata\core.py", line 244, in _get_version
          core_metadata = self.core
                          ^^^^^^^^^
        File "C:\Users\asrosen\AppData\Local\Temp\pip-build-env-f5fw_jg_\overlay\Lib\site-packages\hatchling\metadata\core.py", line 196, in core
          metadata_hook.update(self.core_raw_metadata)
        File "C:\Users\asrosen\AppData\Local\Temp\pip-build-env-f5fw_jg_\overlay\Lib\site-packages\hatch_fancy_pypi_readme\hooks.py", line 23, in update
          config = load_and_validate_config(self.config)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
        File "C:\Users\asrosen\AppData\Local\Temp\pip-build-env-f5fw_jg_\overlay\Lib\site-packages\hatch_fancy_pypi_readme\_config.py", line 56, in load_and_validate_config
          raise ConfigurationError(errs)
      hatch_fancy_pypi_readme.exceptions.ConfigurationError: ["Fragment file 'src\\fairchem\\data\\omc\\README.md' not found.", "Fragment file 'src\\fairchem\\data\\omc\\LICENSE.md' not found."]
      [end of output]

  note: This error originates from a subprocess, and is likely not a problem with pip.
error: metadata-generation-failed

× Encountered error while generating package metadata.
╰─> See above for output.

note: This is an issue with the package mentioned above, not pip.
hint: See above for details.

[lbluque]

Hi @Andrew-S-Rosen 👋 - thanks for pointing this out! PR #1643 should address this

[Andrew-S-Rosen]

Great, thank you @lbluque! I see the omat one on PyPI now!