-
Notifications
You must be signed in to change notification settings - Fork 85
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
Conversation
@PhilippThoelke @stefdoerr could you review? |
- scipy | ||
# Dev tools | ||
- flake8 | ||
- pytest |
There was a problem hiding this comment.
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
There was a problem hiding this comment.
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.
In preparation of the NNPOps integration (#50) and further use with OpenMM-Torch, TorchMD-Net dependencies have to be compatible with conda-forge.