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

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merged 22 commits into from
Mar 25, 2025
Merged

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

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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
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4 changes: 4 additions & 0 deletions scripts/ReadMe.md
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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.
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