Published December 6, 2017
| Version v2017.12.6
Software
Open
materialsproject/pymatgen: v2017.12.6
Authors/Creators
- Shyue Ping Ong1
- gmatteo
- Michiel van Setten2
- Will Richards
- Xiaohui Qu
- Joseph Montoya
- Anubhav Jain3
- Kiran Mathew3
- Geoffroy Hautier
- Stephen Dacek
- Bharat Medasani4
- cedergroupclusters
- Richard Tran
- Shyam Dwaraknath5
- Michael
- Sai Jayaraman
- Matthew Horton6
- Nils Zimmermann7
- Germain Salvato Vallverdu8
- yanikou19
- Guido Petretto
- fraricci
- Dan Gunter5
- Zhi Deng
- Tess
- Oskar Weser
- Saurabh Bajaj7
- Alireza Faghanina
- ndardenne
- Bruno Rousseau
- 1. Materials Virtual Lab
- 2. UCLouvain
- 3. Lawrence Berkeley Lab
- 4. Lawrence Berkeley National Lab
- 5. LBNL
- 6. UC Berkeley, LBNL
- 7. Lawrence Berkeley National Laboratory
- 8. Université de Pau et des Pays de l'Adour, IPREM
Description
- Support for HDF5 output for VolumetricData (CHGCAR, LOCPOT, etc.).
- Support for Crystal Orbital Hamilton Populations (COHPs) (@marcoesters)
- REST interface for Pourbaix data
- Support for optical property parsing in Vasprun.
- Improvements to LammpsData
- Misc bug fixes.
Files
materialsproject/pymatgen-v2017.12.6.zip
Additional details
Related works
- Is supplement to
- https://github.com/materialsproject/pymatgen/tree/v2017.12.6 (URL)