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 1-20 of 134 topics
Pymatgen structure_modifier Saurabh Bajaj 5/22/15
MPrester error Saurabh Bajaj 5/20/15
Return neighbor atoms index in get_neighbors_in_shell function (structure module, structure class) Janakiraman Balachandran 4/24/15
MPRester not converting certain tid to mid Anubhav Jain 4/22/15
Question on get_neighbors function in pymatgen.core.structure module Janakiraman Balachandran 4/14/15
Why are f-states not parsed in projected DOS? Anubhav Jain 4/13/15
E_above_hell bonny dongre 4/11/15
question about how to extract the chemical potential of quaternary phase diagram ? Guodong Li 4/8/15
Fireworks error Janakiraman Balachandran 4/7/15
Problem with pmg plotdos command bkmed...@lbl.gov 3/27/15
help with BoltzTraP in pymatgen Ioannis Petousis 3/26/15
pymatgen v3.0.13 Shyue Ping Ong 3/22/15
pymatgen v3.0.12 Shyue Ping Ong 3/22/15
Question regarding OrderDisorderTransformation & OxidationStateDecoration Saurabh Bajaj 3/13/15
Importing ion energies for Pourbaix diagram analysis Ryan Jacobs 3/10/15
Exploring how to use Materials Project MIT 5.60 David Bridburg 3/10/15
bandstructure plot with bandstructure.py david yang 3/8/15
Issues with the first setup of pymatgen-db. Germain Salvato-Vallverdu 2/23/15
pymatgen with BoltzTraP Tribhuwan Pandey 2/23/15
pymatgen v3.0.11 Shyue Ping Ong 2/20/15
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