pymatgen: v3.1.0
- Shyue Ping Ong
- Michiel van Setten
- gmatteo
- Will Richards
- Geoffroy Hautier
- Xiaohui Qu
- Stephen Dacek
- Bharat Medasani
- cedergroupclusters
- Anubhav Jain
- Richard Tran
- Michael
- Sai Jayaraman
- Wei Chen
- yanikou19
- Dan Gunter
- ndardenne
- Germain Salvato Vallverdu
- Nav Nidhi Rajput
- zacharygibbs
- Zihan XU
- Patrick Huck
- Guido Petretto
- wenhaosun
- rgmumufeng
- leicheng
- petousis
- Bruno Rousseau
- Miao Liu
- Alan Dozier
Publication date
June 2015
DOIAbstract
Much improved surface generation algorithm that provides for orthogonality constraints. Transition state analysis tools! (beta) Massive improvements in Outcar parsing which provides a powerful grepping syntax. PWSCFInput generation (beta). Reduce default SIGMA to 0.05 for MP input sets. Update spglib to 1.7.3 as per recommendation of Togo. Many bug fixes and efficiency improvements
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