pymatgen

Pymatgen (python materials genomics) is a robust, open-source Python library for materials analysis. It currently powers the Materials ProjectThese are some of the main features:
  1. Highly flexible classes for the representation of Element, Site, Molecule, Structure objects.
  2. Extensive io capabilities to manipulate many VASP (http://cms.mpi.univie.ac.at/vasp/) and ABINIT (http://www.abinit.org/) input and output files and the crystallographic information file format. This includes generating Structure objects from vasp input and output. There is also support for Gaussian input files and XYZ file for molecules.
  3. Comprehensive tool to generate and view compositional and grand canonical phase diagrams.
  4. Electronic structure analyses (DOS and Bandstructure).
  5. Integration with the Materials Project REST API.
The purpose of this group is to inform users and developers of new features, as well as provide a forum to discuss usage, bugs, and features. 


Showing 1-21 of 290 topics
matgenie Shyue Ping Ong 4/5/16
Problems when querying structure from materials project using pymatgen guodo...@uclouvain.be 8:04 AM
Zeo++ bug with pymatgen 4.3.0 Matthias Young 12/6/16
pymatgen.io.vasp.outputs.Chgcar can not load charge file with **** guodo...@uclouvain.be 12/1/16
You do not have the right POTCAR with functional PBE and label Ac in your VASP_PSP_DIR Hongyi Zhao 11/16/16
BoltzTraP error rst...@lbl.gov 11/15/16
Using different flavors of PPs Brandon B 11/14/16
Changing on control panel of the output fig won't take effect at all. Hongyi Zhao 11/12/16
Installing Zeo++ on Mac OS X 10.12.1 dr.pau...@gmail.com 11/12/16
error while running example Kalaiarasu S 11/3/16
Re: [pymatgen:677] Calculating voltage with Pymatgen -- lattice energies necessary? Shyue Ping Ong 11/2/16
pymatgen v4.5.0 Shyue Ping Ong 11/2/16
pymatgen v4.4.12 Shyue Ping Ong 11/1/16
error while running one of the examples Kalaiarasu S 11/1/16
pymatgen v4.4.11 Shyue Ping Ong 10/30/16
pymatgen v4.4.10 Shyue Ping Ong 10/29/16
pymatgen v4.4.9 Shyue Ping Ong 10/22/16
pymatgen v4.4.8 Shyue Ping Ong 10/19/16
pymatgen v4.4.7 Shyue Ping Ong 10/19/16
no attribute 'all_symbols' Moshiour Rahaman 10/19/16
pymatgen v4.4.6 Shyue Ping Ong 10/17/16
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