pymatgen: v3.1.0
Shyue Ping Ong, Michiel J. van Setten, Gmatteo, Will Richards, Geoffroy Hautier, Xiaohui Qu, Stephen T. Dacek, Bharat Medasani, cedergroupclusters, Anubhav Jain, Richard Tran, , Michael, Sai Jayaraman, Wei Chen, Yanikou19, Dan Gunter, ndardenne, Germain Salvato Vallverdu, Nav Nidhi Rajput, zacharygibbs · Zenodo (CERN European Organization for Nuclear Research) · 2015
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.