Published July 15, 2020
| Version 2.7.0
Software
Open
srmnitc/pyscal: Addition of Centrosymmetry parameter and common neighbor analysis
Description
This release adds a number of new changes to the code: Major changes
- Remove pickling support
- Add variable conditions for clustering
- Add new neighbor method which finds N nearest neighbors
- Add centrosymmetry parameter with two algorithms
- Add Common Neighbor Analysis and adaptive CNA
Minor changes
- traj process:
- poscar with selective dynamics can be read in
- add write poscar method
- split trajectory will automatically remove incomplete snapshots
- Add misc module which has methods to compare atomic environments
- system
- remove stale indicator functions
- restructure system code and clean up
- atom
- remove access functions and implement read_write
- restructure atom code and clean up
- faster chi params method
- documentation updates
- remove access functions and implement read write
Files
srmnitc/pyscal-2.7.0.zip
Files
(3.0 MB)
| Name | Size | Download all |
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md5:a5d3f1718a1e28bbc996b356fedf4c89
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Additional details
Related works
- Is supplement to
- https://github.com/srmnitc/pyscal/tree/2.7.0 (URL)