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 156 topics
Some nice additions to Structure Terence Z. Lew 9:38 AM
The use of pmg.analysis.structure_matcher.StructureMatcher Terence Z. Lew 9/1/15
KPOINTS automatic generation has VERY BAD NEWS for low symmetry cells. Terence Z. Lew 8/31/15
pymatgen v3.1.9 Shyue Ping Ong 8/27/15
pymatgen v3.1.8 Shyue Ping Ong 8/27/15
pymatgen v3.1.7 Shyue Ping Ong 8/23/15
pymatgen v3.1.6 Shyue Ping Ong 8/5/15
Methods to get primitive cell, reduced cell, and what's shown in Materials Project. Terence Z. Lew 8/5/15
Fwd: Us congress hearing of maan alsaan Money laundry قضية الكونغجرس لغسيل الأموال للمليادير معن الصانع samir A 8/5/15
Question about using get_structure_by_material_id to get crystal structure for tetragonal systems Hongbin Zhang 8/5/15
pymatgen v3.1.5 Shyue Ping Ong 8/3/15
pymatgen v3.1.4 Shyue Ping Ong 8/2/15
pymatgen v3.1.3 Shyue Ping Ong 8/2/15
pymatgen v3.1.2 Shyue Ping Ong 7/30/15
pymatgen v3.1.1 Shyue Ping Ong 7/20/15
Inversion Symmetry and PointGroupAnalyzer cha...@stanford.edu 7/7/15
A step by step example for executing VASP code employing pymatgen+fireworks+custodian Janakiraman Balachandran 7/3/15
About the limitation of EnumerateStructureTransformation Rui He 7/2/15
FW error on Hopper Saurabh Bajaj 6/30/15
OBAlign issue with MoleculeMatcher Germain Salvato-Vallverdu 6/26/15
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