Updating dep versions for bh2 install #522
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| @@ -41,7 +41,7 @@ dependencies: | |||
| - pytorch_scatter >=2.0 | |||
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| # chemistry | |||
| - rdkit | |||
| - rdkit == 2024.03.4 | |||
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Why?? And why not <= 2024.03.3?
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The latest version of rdkit was not being installed with the required files that are imported by graphium_cpp. So, I pinned it to a very recent version. We could do <= 2024.03.4, but can we confirm that all earlier versions of rdkit contain the required files needed by graphium_cpp?
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Let me also clean my conda cache and confirm that it wasn't just a local cache issue with the latest version of rdkit
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Confirmed that the latest version of rdkit on conda does not include the required files for graphium_cpp
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Yeah this was something that @ndickson-nvidia mentioned as well.
I will merge the PR
Changelogs
numpyto the latest version < 2.0.graphiumuses the oldnumpyAPI and must be below version 2.0 for now.cuda-versionpackage. This allows for the CUDA-compatible version ofpytorchto be installedrdkitto a recent version which contains all of the required files (imports) forgraphium_cppChecklist:
Was this PR discussed in an issue? It is recommended to first discuss a new feature into a GitHub issue before opening a PR.Add tests to cover the fixed bug(s) or the new introduced feature(s) (if appropriate).Update the API documentation is a new function is added, or an existing one is deleted.feature,fixortest(or ask a maintainer to do it for you).discussion related to that PR