materialsproject/pymatgen: v2017.9.1
- Shyue Ping Ong
- gmatteo
- Michiel van Setten
- Will Richards
- Xiaohui Qu
- Anubhav Jain
- Joseph Montoya
- Kiran Mathew
- Geoffroy Hautier
- Stephen Dacek
- Bharat Medasani
- cedergroupclusters
- Richard Tran
- Shyam Dwaraknath
- Michael
- Sai Jayaraman
- Nils Zimmermann
- Matthew Horton
- Germain Salvato Vallverdu
- yanikou19
- Guido Petretto
- fraricci
- Dan Gunter
- Tess
- mcocdawc
- Saurabh Bajaj
- Zhi Deng
- ndardenne
- Bruno Rousseau
- Miao Liu
Publication date
September 2017
DOIAbstract
Massive refactoring of PhaseDiagram. Now, PDAnalyzer is completely defunct and all analysis is carried out within PhaseDiagram itself, e.g., pd.get_e_above_hull as opposed to PDAnalyzer(pd).get_e_above_hull. Refactoring of structure prediction. Now in pymatgen.analysis.structure_prediction. New core Spectrum object and associated pymatgen.vis.plotters.SpectrumPlotter. Parsing energies from gen_scfman module in Qchem 5 (Brandon Wood) Improvements to LAMMPSData, vasp IO
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