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 ( and ABINIT ( 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 198 topics
the deformation/strain used by the elastic module Terence Z. Lew 6:47 AM
smooth=True option for and BSPlotter.save_plot() causes blank canvas Tess Smidt 1/28/16
OBAlign issue with MoleculeMatcher Germain Salvato-Vallverdu 1/28/16
Problem with mpdata.get_record_by_mpid() Yuan Chen 1/25/16
pymatgen.analysis.structure_matcher Qiang Zhu 1/23/16
Cannotconnecttotheserver Hongbin Zhang 1/22/16
Missing unit cell & space group data--is this because I don't have enumlib & baderbuild installed? Nathaniel Ng 1/20/16
pymatgen v3.3.4 Shyue Ping Ong 1/19/16
possible bug in k-point method Weike Ye 1/15/16
pymatgen v3.3.3 Shyue Ping Ong 1/15/16
pymatgen v3.3.2 Shyue Ping Ong 1/11/16
Can't make 'final_structure' when use 'nosym' option in GaussianOutput ByeongSun Jun 1/6/16
pymatgen v3.3.1 Shyue Ping Ong 1/4/16
Possible bug in bandstructure.pyc 1/4/16
Plot electron band structure using pymatgen snoopy 1/4/16
pymatgen v3.3.0 Shyue Ping Ong 1/3/16
pymatgen v3.2.10 Shyue Ping Ong 12/15/15
Calculation of elastic constants from the elasticity module George Yumnam 12/14/15
Not able to get projected dos from vasprun.xml fle Bharat Medasani 12/12/15
pymatgen v3.2.9 Shyue Ping Ong 12/12/15
More topics »