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.

Sign up for GitHub

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

expose the test set generator (used in CSP test) as an opensource uti… #76

Merged
merged 22 commits into from
Mar 25, 2025
Merged

expose the test set generator (used in CSP test) as an opensource uti… #76

Show file tree
Hide file tree
Changes from 9 commits
Commits
Show all changes
22 commits
Select commit Hold shift + click to select a range
96cb731
expose the test set generator (used in CSP test) as an opensource uti…
jasonccole Mar 18, 2025
d778a1e
Apply flake automatic blank link suggestions from code review (NO_JIRA)
jasonccole Mar 18, 2025
b0b231c
correct for ridiculous reviewdog line complaints (NO_JIRA)
jasonccole Mar 18, 2025
4cc4d45
review items (NO_JIRA))
jasonccole Mar 18, 2025
bb07d18
Apply pycharm formatting to hopefully resolve reviewdog (NO_JIRA)
jasonccole Mar 18, 2025
06c3bef
Update scripts/refcodes_with_properties/refcodes_with_properties.py
jasonccole Mar 18, 2025
c1dfedb
further tidying (NO_JIRA)
jasonccole Mar 18, 2025
0d387ac
some review stuff (NO_JIRA)
jasonccole Mar 18, 2025
ff71780
Merge branch 'no_jira_publish_testset_generator' of github.com:ccdc-o…
jasonccole Mar 18, 2025
d7ee2dc
renmae files, move tests (NO_JIRA)
jasonccole Mar 18, 2025
0aaed47
refactor and fix tests (NO_JIRA)
jasonccole Mar 18, 2025
2028a74
make supers more standard (NO_JIRA)
jasonccole Mar 18, 2025
8a83ce8
pycharm formatting (NO_JIRA)
jasonccole Mar 18, 2025
bb9a48f
pycharm format (NO_JIRA)
jasonccole Mar 18, 2025
ccd9036
fix definition of unimplemented function (NO_JIRA)
jasonccole Mar 18, 2025
630609f
fix imports (NO_JIRA)
jasonccole Mar 18, 2025
6eb4f50
more barks fixed (NO_JIRA)
jasonccole Mar 18, 2025
3b7aabc
Update scripts/refcodes_with_properties/ReadMe.md (NO_JIRA)
jasonccole Mar 18, 2025
db8943e
fix bark about != None (NO_JIRA)
jasonccole Mar 18, 2025
c87b0d5
Fix bark about MD40 (NO_JIRA)
jasonccole Mar 18, 2025
59e4a0c
Merge branch 'no_jira_publish_testset_generator' of github.com:ccdc-o…
jasonccole Mar 18, 2025
b6dea47
remove unused import (NO_JIRA)
jasonccole Mar 18, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 4 additions & 0 deletions scripts/ReadMe.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -48,6 +48,10 @@ This folder contains scripts submitted by users or CCDC scientists for anyone to

- Calculates the surface charge for a given structure and surface terminations. Runs both from CMD and Mercury.

## Refcodes With Properties

- A script for generating refcode lists with specific properties from an easy-to-read control file.

## Tips

A section for top tips in using the repository and GitHub.
Expand Down
Loading
Loading