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

Add micromamba instructions to loc file install docs #86

Merged
merged 8 commits into from
Jun 29, 2024

Conversation

mikemhenry
Copy link
Contributor

Input submission checklist

  • created a directory for each system based on the template directory
  • named and placed the directory with the following pattern: input_structures/prepared_structures/<set_name>/<system_name>

For each submitted directory:

  • filled in system preparation details in the PREPARATION_DETAILS.md file
  • added a PDB file with the protein named protein.pdb
  • removed any cofactors from the PDB file and placed them in cofactors.sdf
  • kept cystallographic waters and metals in the PDB file
  • tested the PDB and, if available, cofactors.sdf file using the input validation script
  • copied over the ligands SDF file to a file named ligands.sdf and removed any duplicate binding modes or protonation states, keeping the more favorable state

Summary of changes

Licensing agreement

  • I agree to release these inputs under the combined MIT and CCBY SA 4.0 licenses of this repository

@IAlibay
Copy link
Contributor

IAlibay commented Jun 26, 2024

@mikemhenry please do ping me when it's ready to review!

@IAlibay IAlibay self-requested a review June 26, 2024 17:48
@mikemhenry
Copy link
Contributor Author

@IAlibay ready for review!

Copy link
Contributor

@IAlibay IAlibay left a comment

Choose a reason for hiding this comment

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

Mostly looks good to me, just the two things.

docs/source/installation.rst Outdated Show resolved Hide resolved
$ micromamba create -n openfe --file openfe-1.0.1-conda-lock.yml
$ micromamba activate openfe

If ``micromamba`` is not available, ``conda`` or ``mamba`` may be used after installing ``conda-lock``.
Copy link
Contributor

Choose a reason for hiding this comment

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

This section is a bit confusing - do you think it would be better if we broke this into two sections? I.e. one "conda-lock with micromambaandclassical conda-lock" or something like that?

That way if it doesn't work for one we tell folks to look at the other section.

Copy link
Contributor Author

Choose a reason for hiding this comment

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

Yes I will re-write it like that, sometimes I don't want to kill my darlings -- but an more thorough rewrite makes more sense

Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
@jameseastwood jameseastwood linked an issue Jun 28, 2024 that may be closed by this pull request
When using https for anaconda channels, it prints them twice:

conda-forge/linux-64                                        Using cache
conda-forge/noarch                                          Using cache
conda-forge/linux-64                                        Using cache
conda-forge/noarch                                          Using cache

Instead if you use `- conda-forge` it prints them once

conda-forge/linux-64                                        Using cache
conda-forge/noarch                                          Using cache

IDK why
@mikemhenry
Copy link
Contributor Author

@IAlibay ready for re-review! I think the section is more clear, I also added a link to testing the installation at the end of each section. I also made the or bold to make it clear if you create an env with a lock file, you don't need to also use the single file installer.

Copy link
Contributor

@IAlibay IAlibay left a comment

Choose a reason for hiding this comment

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

lgtm! thanks @mikemhenry !

@IAlibay IAlibay merged commit 6b52e14 into main Jun 29, 2024
1 check passed
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.

Fix build warnings when building docs
2 participants