Published August 2, 2015
| Version v3.1.3
Software
Open
pymatgen: v3.1.3
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
- Major refactoring of pymatgen.io. Now, the io suffix is dropped from all io classes. i.e., it is just pymatgen.io.vasp, not pymatgen.io.vaspio. Also, all input sets have been moved within the relevant package, e.g., pymatgen.io.vasp.sets. All changes are backwards compatible for now. But deprecation messages have been included which states that the stubs will be removed in pymatgen 4.0. Pls migrate code when you see the deprecation messages.
- Make Composition.anonymized_formula truly chemistry independent (No A2B2 for peroxides or A2 for diatomic gasses)
- Allowing CIF data_* header to be prefixed with spaces and tabulations.
Files
pymatgen-v3.1.3.zip
Files
(60.3 MB)
| Name | Size | Download all |
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md5:420876c0d655369fa242597f75541305
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Additional details
Related works
- Is supplement to
- https://github.com/materialsproject/pymatgen/tree/v3.1.3 (URL)