Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Make installable #18

Open
wants to merge 3 commits into
base: main
Choose a base branch
from
Open

Make installable #18

wants to merge 3 commits into from

Conversation

jthorton
Copy link

@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
Copy link
Contributor

isayev commented Mar 13, 2024

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

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants