https://github.com/ccdc-opensource/science-paper-mechanical-properties-2018
Supporting code for https://doi.org/10.1039/C8CE00454D
https://github.com/ccdc-opensource/science-paper-mechanical-properties-2018
Last synced: about 2 months ago
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Supporting code for https://doi.org/10.1039/C8CE00454D
- Host: GitHub
- URL: https://github.com/ccdc-opensource/science-paper-mechanical-properties-2018
- Owner: ccdc-opensource
- Created: 2021-06-15T10:08:47.000Z (over 4 years ago)
- Default Branch: main
- Last Pushed: 2025-12-16T22:53:54.000Z (3 months ago)
- Last Synced: 2025-12-20T13:21:12.888Z (3 months ago)
- Language: Python
- Size: 49.8 KB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# Mechanical Properties Script
Supporting code for https://doi.org/10.1039/C8CE00454D
---
# Using Script
The `mechanical_properties.py` script can be used through the command line.
First we activate the miniconda that contains the `csd-python-api`.
```commandline
"C:\Program Files\CCDC\Python_API_2021\miniconda\condabin\activate.bat"
```
The script can then be run for a given refcode from the CSD or a `.cif` file.
```commandline
python mechanical_properties.py REF_CODE|file_name.cif
```
Output will then be printed to the console.
By default the tool will scan for "flat" planes between miller planes [-2 -2 -2] and [2 2 2]. If none are found, it will
extend the search from [-4 -4 -4] to [4 4 4]. This range can be explicitly set, or the additional scan on failure
suppressed.
```commandline
python mechanical_properties.py REF_CODE --p low
python mechanical_properties.py REF_CODE --p high
python mechanical_properties.py REF_CODE --s true
```
# Dependencies:
- [CSD-Python-API](https://www.ccdc.cam.ac.uk/solutions/csd-core/components/csd-python-api/)