Skip to content

NO_JIRA list all scripts in ReadMe #86

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

Merged
merged 1 commit into from
Aug 18, 2025
Merged
Changes from all commits
Commits
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
22 changes: 17 additions & 5 deletions scripts/ReadMe.md
Original file line number Diff line number Diff line change
Expand Up @@ -7,6 +7,10 @@ This folder contains scripts submitted by users or CCDC scientists for anyone to

- Concatenates mol2 files present in working directory to a single `.mol2` file.

## Conformer demo

- A short script to generate conformers with some rudimentary analysis for a single molecule.

## Create CASTEP Input

- Creates input files (`.cell` and `.param`) files for a given compound through Mercury.
Expand Down Expand Up @@ -36,6 +40,10 @@ This folder contains scripts submitted by users or CCDC scientists for anyone to

- Performs a multi-component HBP calculation for a given library of co-formers.

## November 2023 morphology webinar

- A collection of scripts from the November 2023 CCDC Webinar on crystal morphologies.

## Packing similarity dendrogram

- Construct a dendrogram for an input set of structures based on packing-similarity analysis.
Expand All @@ -44,17 +52,21 @@ This folder contains scripts submitted by users or CCDC scientists for anyone to

- Calculates the simulated BFDH particle rugosity weighted by facet area.

## Surface Charge

- 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.

## Show semiconductor properties

- Displays semiconductor properties for the structure currently loaded in Mercury.

## Surface Charge

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

## Void Search

- A script to search on pre-calculated Void properties
- A script to search on pre-calculated Void properties.

## Tips

Expand Down
Loading