Published October 18, 2018
| Version v2018.10.18
Software
Open
materialsproject/pymatgen: v2018.10.18
Authors/Creators
- Shyue Ping Ong1
- gmatteo
- Michiel van Setten2
- Will Richards
- Joseph Montoya
- Xiaohui Qu
- Anubhav Jain3
- Kiran Mathew3
- Geoffroy Hautier
- Richard Tran
- Shyam Dwaraknath4
- Stephen Dacek
- David Waroquiers
- samblau
- Bharat Medasani5
- cedergroupclusters
- Nils Zimmermann6
- Danny Broberg
- Matthew Horton7
- Evan Spotte-Smith
- Michael
- Sai Jayaraman
- fraricci
- Zhi Deng
- Guido Petretto
- Germain Salvato Vallverdu8
- yanikou19
- Alireza Faghanina9
- Logan Ward10
- J. George11
- 1. Materials Virtual Lab
- 2. UCLouvain
- 3. Lawrence Berkeley Lab
- 4. LBNL
- 5. Delaware Energy Institute
- 6. Lawrence Berkeley National Laboratory
- 7. UC Berkeley, LBNL
- 8. Université de Pau et des Pays de l'Adour, IPREM
- 9. Berkeley National Lab
- 10. University of Chicago, @globus-labs
- 11. Université catholique de Louvain
Description
- New bond fragmenter and bond dissociation analysis modules (@samblau)
- Improvements to MoleculeGraph (@espottesmith)
- Fix: bug in triclinic tensor conversion to IEEE standard (@montoyjh)
- Fix: insertion battery summary dictionary format (@jmmshn)
- Speed improvements to certain tests (@shyuep, @samblau)
Files
materialsproject/pymatgen-v2018.10.18.zip
Files
(177.4 MB)
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md5:a156cf77ae0d046bbbe798416d1eb81a
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Additional details
Related works
- Is supplement to
- https://github.com/materialsproject/pymatgen/tree/v2018.10.18 (URL)