Published October 16, 2017
| Version v2017.10.16
Software
Open
materialsproject/pymatgen: v2017.10.16
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
- Nils Zimmermann6
- Matthew Horton7
- Germain Salvato Vallverdu8
- yanikou19
- Guido Petretto
- fraricci
- Dan Gunter5
- Tess
- Oskar Weser
- Saurabh Bajaj6
- Zhi Deng
- ndardenne
- Bruno Rousseau
- Miao Liu9
- 1. Materials Virtual Lab
- 2. UCLouvain
- 3. Lawrence Berkeley Lab
- 4. Lawrence Berkeley National Lab
- 5. LBNL
- 6. Lawrence Berkeley National Laboratory
- 7. UC Berkeley, LBNL
- 8. Université de Pau et des Pays de l'Adour, IPREM
- 9. LBL
Description
- Added many more OPs and made normalization procedure more robust (Nils Zimmermann)
- Molecular orbitals functionality in Element (Maxwell Dylla)
- Improvements in chemenv (David Waroquiers)
- Add I/O for ATAT's mcsqs lattice format (Matthew Horton)
Files
materialsproject/pymatgen-v2017.10.16.zip
Files
(213.0 MB)
| Name | Size | Download all |
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md5:25348b74c0db9d5ae994445065032db6
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Additional details
Related works
- Is supplement to
- https://github.com/materialsproject/pymatgen/tree/v2017.10.16 (URL)