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Make installable#18

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jthorton wants to merge 3 commits intoisayevlab:mainfrom
jthorton:make_install
Open

Make installable#18
jthorton wants to merge 3 commits intoisayevlab:mainfrom
jthorton:make_install

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@jthorton
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@jthorton jthorton commented Feb 1, 2024

As the first step to getting the package on conda-forge (#13) I have made it installable which involved some reorganisation of the files into folders which made sense to me but very happy to change them if needed. I have also exposed a helper function to make it easy to use the models from python once the package is installed, see the README.md updates on how this works.

Questions

  • Do we need to expose the ASE and pysisyphus optimisation scripts as CLI entry points?
  • Should we have a simple CI test which ensures the models can be loaded and that the calculators work as expected?
  • Should we expose the ability to load the individual models not just the ensemble models?

@isayev
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isayev commented Mar 13, 2024

@jthorton I just created a development branch let's move over there

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