Skip to content

Make compatible with conda-forge #53

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

Merged
merged 5 commits into from
Jan 17, 2022
Merged

Make compatible with conda-forge #53

merged 5 commits into from
Jan 17, 2022

Conversation

raimis
Copy link
Collaborator

@raimis raimis commented Jan 14, 2022

In preparation of the NNPOps integration (#50) and further use with OpenMM-Torch, TorchMD-Net dependencies have to be compatible with conda-forge.

  • Use a custom PyTorch Geometric package
  • Clean up the environment file
  • Clean up the CI script

@raimis raimis marked this pull request as ready for review January 14, 2022 18:25
@raimis raimis requested review from stefdoerr and dav0dea January 14, 2022 18:26
@raimis
Copy link
Collaborator Author

raimis commented Jan 14, 2022

@PhilippThoelke @stefdoerr could you review?

@raimis raimis mentioned this pull request Jan 14, 2022
9 tasks
- scipy
# Dev tools
- flake8
- pytest
Copy link
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Don't add testing utilities like pytest and flake8 to the env file. If someone wants to install the env to use torchMD-Net he doesn't want the test packages

Copy link
Collaborator Author

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

  • The current installation instructions don't even mention that environment file.
  • When the things are ready for OpenMM/ACEMD, we will have to make a conda-forge package. So only developers will be installing manually.

@raimis raimis merged commit ba73648 into torchmd:main Jan 17, 2022
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