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 126 topics
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
Identify closest atoms around a particular atom in a structure Janakiraman Balachandran 2/18/15
How to simultaneously compile pymatgen with both python 2.X and python 3.X (with virualenv) Janakiraman Balachandran 2/15/15
How to optimally store crystal structure information Janakiraman Balachandran 2/15/15
pymatgen Visualization Doran Bennett 2/13/15
Reading in total energies for phase diagrams awadhe...@gmail.com 2/12/15
pymatgen v3.0.10 Shyue Ping Ong 2/5/15
POSCAR reader Fei Zhou 2/5/15
nosetests fails for bleeding edge github code Janakiraman Balachandran 2/5/15
Computing formation energy after VASP calculation bkmed...@lbl.gov 1/31/15
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