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Install instructions with optional packages #10

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GemmaTuron opened this issue Oct 16, 2024 · 2 comments
Closed

Install instructions with optional packages #10

GemmaTuron opened this issue Oct 16, 2024 · 2 comments
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@GemmaTuron
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Olinda should be modular so that users only install what they need. In the current case, Ersilia and ZairaChem are only required when actually running a ZairaChem model distillation. This can be specified in the PyProject.toml file easily as different options, you can have a look at Ersilia's repository for inspiration, where the different options are set out as extras.

For example, this means that I can install olinda inside ZairaChem without actually installing ZairaChem (which will be installed at the end of the pipeline) preventing errors from these double importing packages.

Also, this means that when olinda "base" is installed, simply calling the command Olinda the pipeline should not crash as we are not requiring ZairaChem at the moment.

@JHlozek
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JHlozek commented Oct 18, 2024

Olinda now by default does not install ersilia and zairachem unless the install specifies 'olinda[ersilia]' or 'olinda[zairachem]'.

I can install Olinda in a standalone environment and in the default ZairaChem environment. In both cases, I can 'import olinda' without issue.

However, there's a problem installing Olinda[ersilia] due to the pandas version mismatch between v1 and v2 between Olinda and Ersilia. This is the same issue mentioned here: ersilia-os/zaira-chem#45 (comment)

@GemmaTuron
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Thanks @JHlozek
To keep all issues in one place I will close this one as completed and then figure out the packaging issues when we first solve the ersilia version usage - reporting on the issue you are linking in ZairaChem

@github-project-automation github-project-automation bot moved this from Todo to Done in AI2050 Nov 5, 2024
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