Sapphire10 k patch 1#3
Open
sapphire10-k wants to merge 15 commits into
Open
Conversation
Need to check output in log files
Removing .traj from the list to check outputs of script
Split original script into 2 parts. This one sets up the slab, indexes top layer O atoms and adds hydrogen atom
Fixed filename error
Coped script from main branch
Corrected filename repetition
Testing structure_file declaration issue
Created a script for faster optimization using xTB
Commenting out all lines to test split scripts
Added miniconda install to check outputs
Added steps for uploading simulation outputs as artifacts
Fixed indentation errors
Removed extraneous additions of packages
Removed conflicting python version tag from miniconda
Revised code due to no artifact generation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
No description provided.