Published June 19, 2015
| Version v3.1.0
Software
Open
pymatgen: v3.1.0
Authors/Creators
- Shyue Ping Ong1
- Michiel van Setten2
- gmatteo
- Will Richards
- Geoffroy Hautier
- Xiaohui Qu
- Stephen Dacek
- Bharat Medasani3
- cedergroupclusters
- Anubhav Jain4
- Richard Tran
- Michael
- Sai Jayaraman
- Wei Chen
- yanikou19
- Dan Gunter5
- ndardenne
- Germain Salvato Vallverdu6
- Nav Nidhi Rajput5
- zacharygibbs
- Zihan XU
- Patrick Huck7
- Guido Petretto
- wenhaosun
- rgmumufeng
- leicheng
- petousis
- Bruno Rousseau
- Miao Liu8
- Alan Dozier9
- 1. Materials Virtual Lab
- 2. UCLouvain
- 3. Lawrence Berkeley National Lab
- 4. Lawrence Berkeley Lab
- 5. LBNL
- 6. Université de Pau et des Pays de l'Adour, IPREM, Équipe de Chimie Physique
- 7. Lawrence Berkeley National Laboratory
- 8. LBL
- 9. NIOSH
Description
- 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.
Files
pymatgen-v3.1.0.zip
Files
(54.7 MB)
| Name | Size | Download all |
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Additional details
Related works
- Is supplement to
- https://github.com/materialsproject/pymatgen/tree/v3.1.0 (URL)