From 3e7065f4d52fb10bb46da448b890b0fc8afce0a6 Mon Sep 17 00:00:00 2001 From: Isaac Sugden Date: Wed, 12 Nov 2025 14:47:53 +0000 Subject: [PATCH 1/4] some typos NO_JIRA --- notebooks/API_Training_Exercises/01_Simple_Report.ipynb | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/notebooks/API_Training_Exercises/01_Simple_Report.ipynb b/notebooks/API_Training_Exercises/01_Simple_Report.ipynb index 34dafc5..4bfc560 100644 --- a/notebooks/API_Training_Exercises/01_Simple_Report.ipynb +++ b/notebooks/API_Training_Exercises/01_Simple_Report.ipynb @@ -23,11 +23,11 @@ "# International Report\n", "\n", "This notebook talks through how to create a report that reports a CSD entry ... but uses google translate to translate headings into the language of user choice.\n", - "You could use the ideas her to convert the 'simple_report.py script into an international report\n", + "You could use the ideas here to convert the 'simple_report.py script into an international report\n", "\n", "#### Prerequisites\n", "\n", - "First install the CSD Python API and googletrans into your conda or pip environment. This should only be needed the before you run the script." + "First install the CSD Python API and googletrans into your conda or pip environment. This should only be needed before you run the script." ] }, { From 0e683196eab61c350497c88232623e8905421fce Mon Sep 17 00:00:00 2001 From: Isaac Sugden Date: Wed, 12 Nov 2025 14:53:57 +0000 Subject: [PATCH 2/4] updating DESCS readme NO_JIRA --- .../show_semiconductor_properties/ReadMe.md | 20 +++++++++++++++++-- 1 file changed, 18 insertions(+), 2 deletions(-) diff --git a/scripts/show_semiconductor_properties/ReadMe.md b/scripts/show_semiconductor_properties/ReadMe.md index 8634c4e..98671de 100644 --- a/scripts/show_semiconductor_properties/ReadMe.md +++ b/scripts/show_semiconductor_properties/ReadMe.md @@ -1,7 +1,23 @@ -# Descs Data Plot Readme +# Descs Data Plot + +## Summary Only works for 2024.3 onwards, please see for more details on the properties. -Download the whole directory and place it in the ccdc-sfotware/mercury/scripts/ folder to make use of it, it +The script will display the properties for the structure currently loaded in the Mercury window when launched from the csd-python-api dropdown in Mercury + +## Licensing Requirements + +- CSD-Core and above + +## Instructions on Running + +Download the whole directory and place it in the ccdc-sfotware/mercury/scripts/ folder to make use of it + +## Author + +C. Kingsbury 2024 + +For feedback or to report any issues please contact [support@ccdc.cam.ac.uk](mailto:support@ccdc.cam.ac.uk) \ No newline at end of file From 39f6ca8e7d6865c58cf2f8ec801762446965f51c Mon Sep 17 00:00:00 2001 From: Isaac Sugden Date: Wed, 12 Nov 2025 14:59:15 +0000 Subject: [PATCH 3/4] Voids search Readme update NO_JIRA --- scripts/voids_search/Readme.md | 28 ++++++++++++++++++++++------ 1 file changed, 22 insertions(+), 6 deletions(-) diff --git a/scripts/voids_search/Readme.md b/scripts/voids_search/Readme.md index 64f92b1..1d07de4 100644 --- a/scripts/voids_search/Readme.md +++ b/scripts/voids_search/Readme.md @@ -1,17 +1,33 @@ # Void Search -Script for searching the structures in the CSD for void properties pre-calculated with PoreAnalyser. Can be run on the command line with: +## Summary + +Script for searching the structures in the CSD for void properties pre-calculated with PoreAnalyser. When the script is run from Mercury, it will launch a dialog box with properties to search on, and spaces to fill in queries. +These query boxes accept values like "200-300" or ">5" to constrain the search. A .tsv file is written with the search results, and the table is displayed in the Data Analysis tab; non-Ascii +characters in chemical names will be deleted. +A .gcd file of refcodes in the search results is also written, and read into Mercury + +## Requirements + +- Requires a minimum of CSD 2025.2 + +## Licensing Requirements + +- CSD-Core or above + +## Instructions for use + +Can be run on the command line with: ```python python void_search.py ``` or by launching from the CSD Python API dropdown in Mercury. If Launching from Mercury, put the script, with the accompanying search_result_template.html file, in your /mercury/scripts folder, -or use the options dialog to "Add Location" to where you have saved the script. When the script is run, it will launch a dialog box with properties to search on, and spaces to fill in queries. -These query boxes accept values like "200-300" or ">5" to constrain the search. A .tsv file is written with the search results, and the table is displayed in the Data Analysis tab; non-Ascii -characters in chemical names will be deleted. -A .gcd file of refcodes in the search results is also written, and read into Mercury +or use the options dialog to "Add Location" to where you have saved the script. ## Author -Chris Kingsbury +Chris Kingsbury (2025) + +For feedback or to report any issues please contact [support@ccdc.cam.ac.uk](mailto:support@ccdc.cam.ac.uk) From fd73efedf12d65fbd0ff7ae5a2fa786b57498e09 Mon Sep 17 00:00:00 2001 From: Isaac Sugden Date: Wed, 12 Nov 2025 16:00:55 +0000 Subject: [PATCH 4/4] markdown linting and concistent language for Licensing NO_JIRA --- scripts/show_semiconductor_properties/ReadMe.md | 2 +- scripts/voids_search/Readme.md | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/scripts/show_semiconductor_properties/ReadMe.md b/scripts/show_semiconductor_properties/ReadMe.md index 98671de..8ffd35e 100644 --- a/scripts/show_semiconductor_properties/ReadMe.md +++ b/scripts/show_semiconductor_properties/ReadMe.md @@ -10,7 +10,7 @@ Mercury ## Licensing Requirements -- CSD-Core and above +- CSD-Core ## Instructions on Running diff --git a/scripts/voids_search/Readme.md b/scripts/voids_search/Readme.md index 1d07de4..fa92864 100644 --- a/scripts/voids_search/Readme.md +++ b/scripts/voids_search/Readme.md @@ -13,7 +13,7 @@ A .gcd file of refcodes in the search results is also written, and read into Mer ## Licensing Requirements -- CSD-Core or above +- CSD-Core ## Instructions for use @@ -30,4 +30,4 @@ or use the options dialog to "Add Location" to where you have saved the script. Chris Kingsbury (2025) -For feedback or to report any issues please contact [support@ccdc.cam.ac.uk](mailto:support@ccdc.cam.ac.uk) +For feedback or to report any issues please contact [support@ccdc.cam.ac.uk](mailto:support@ccdc.cam.ac.uk) \ No newline at end of file