V2.0

[RaulPPelaez]

Checklist

• Used a personal fork of the feedstock to propose changes
• Bumped the build number (if the version is unchanged)
• Reset the build number to 0 (if the version changed)
• Re-rendered with the latest conda-smithy (Use the phrase @conda-forge-admin, please rerender in a comment in this PR for automated rerendering)
• Ensured the license file is being packaged.

Closes #23
Closes #28

[conda-forge-webservices]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipe) and found it was in an excellent condition.

[RaulPPelaez]

@jakirkham, I ran into some trouble trying to rerender this PR I just opened.
I get an error about CUDA 11.8:

INFO:conda_smithy.configure_feedstock:__pycache__ rendering is skipped
INFO:conda_smithy.configure_feedstock:README rendering is skipped
WARNING: Setting build platform. This is only useful when pretending to be on another platform, such as for rendering necessary dependencies on a non-native platform. I trust that you know what you're doing.
WARNING: Setting build arch. This is only useful when pretending to be on another arch, such as for rendering necessary dependencies on a non-native arch. I trust that you know what you're doing.
WARNING: No numpy version specified in conda_build_config.yaml.  Falling back to default numpy value of 1.22
Adding in variants from internal_defaults
Adding in variants from /home/raul/.cache/conda-smithy/conda_build_config.yaml
INFO:conda_smithy.configure_feedstock:Applying migrations: /home/raul/work/bcn/openmm-plumed-feedstock/.ci_support/migrations/cuda120.yaml
Traceback (most recent call last):
 File "/home/raul/miniforge3/envs/feedstock/bin/conda-smithy", line 10, in <module>
   sys.exit(main())
            ^^^^^^
 File "/home/raul/miniforge3/envs/feedstock/lib/python3.11/site-packages/conda_smithy/cli.py", line 724, in main
   args.subcommand_func(args)
 File "/home/raul/miniforge3/envs/feedstock/lib/python3.11/site-packages/conda_smithy/cli.py", line 584, in __call__
   self._call(args, tmpdir)
 File "/home/raul/miniforge3/envs/feedstock/lib/python3.11/site-packages/conda_smithy/cli.py", line 589, in _call
   configure_feedstock.main(
 File "/home/raul/miniforge3/envs/feedstock/lib/python3.11/site-packages/conda_smithy/configure_feedstock.py", line 2552, in main
   render_azure(env, config, forge_dir, return_metadata=True)
 File "/home/raul/miniforge3/envs/feedstock/lib/python3.11/site-packages/conda_smithy/configure_feedstock.py", line 1520, in render_azure
   return _render_ci_provider(
          ^^^^^^^^^^^^^^^^^^^^
 File "/home/raul/miniforge3/envs/feedstock/lib/python3.11/site-packages/conda_smithy/configure_feedstock.py", line 688, in _render_ci_provider
   migrated_combined_variant_spec = migrate_combined_spec(
                                    ^^^^^^^^^^^^^^^^^^^^^^
 File "/home/raul/miniforge3/envs/feedstock/lib/python3.11/site-packages/conda_smithy/configure_feedstock.py", line 621, in migrate_combined_spec
   combined_spec = variant_add(combined_spec, migration)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 File "/home/raul/miniforge3/envs/feedstock/lib/python3.11/site-packages/conda_smithy/variant_algebra.py", line 290, in variant_add
   return VARIANT_OP[operation](v1, v2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 File "/home/raul/miniforge3/envs/feedstock/lib/python3.11/site-packages/conda_smithy/variant_algebra.py", line 177, in op_variant_key_add
   new_keys = variant_key_set_union(
              ^^^^^^^^^^^^^^^^^^^^^^
 File "/home/raul/miniforge3/envs/feedstock/lib/python3.11/site-packages/conda_smithy/variant_algebra.py", line 115, in variant_key_set_union
   return sorted(out_v, key=partial(_version_order, ordering=ordering))
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 File "/home/raul/miniforge3/envs/feedstock/lib/python3.11/site-packages/conda_smithy/variant_algebra.py", line 66, in _version_order
   return ordering.index(v)
          ^^^^^^^^^^^^^^^^^
ValueError: '11.8' is not in list

To solve it I had to add this line to cuda120.yaml:

      - 11.8                       # [(linux or win) and os.environ.get("CF_CUDA_ENABLED", "False") == "True"]- 

By looking at this discussion conda-forge/conda-forge-pinning-feedstock#5340 I was under the impression that this should had happened automatically.
I am both reporting this to you and asking for guidance, not sure if my fix is the correct play here.

[jakirkham]

@conda-forge-admin , please re-render

(let's try one more time)

[jakirkham]

Think refreshing the CUDA 12 migrator should work

Though you are right that it shouldn't be needed

When testing conda-forge/conda-forge-pinning-feedstock#5340 before merging it, found the CUDA 11.8 migrator wasn't removed from cache. So had to remove it myself (this was before the CUDA 11.8 migrator was closed out). Figured this would resolve itself once the PR was merged

Based on what you are seeing, it sounds like that is not the case and we may have a conda-smithy bug. Namely conda-smithy should be purging expired migrators for us automatically and it isn't doing that. Wrote up an issue ( conda-forge/conda-smithy#1833 )

To clear the migrator cache manually, one can run the following

rm -rf ~/.cache/conda-smithy/share/conda-forge/migrations

Note: The bot doesn't encounter this issue because it starts with an empty cache each time (so has no expired migrators to remove). Hence why it removed the CUDA 11.8 migrator above