pymatgen-analysis-defects

This package is an extension to pymatgen for performing defect analysis. The package is meant to be installed as a namespace package extension to the main pymatgen library. The code will be accessible as pymatgen.analysis.defects after installation. The new module has been redesigned to work closely with atomate2.

Installation¶

The new pymatgen-analysis-defects module can be installed using pip:

pip install pymatgen-analysis-defects

What happened to the old module?¶

The old pymatgen.analysis.defects module has been deprecated and removed from the main pymatgen library. If you need to use the old module, you can install pymatgen version <=2022.7.8 which is the last version that contains the old module. This was a difficult decision, but the having two separate modules with the same name would be confusing and difficult to maintain. The old module was not being actively developed and was not compatible with the new atomate2 framework.

Table of Contents¶

• pymatgen-analysis-defects
• Documentation
  • Quick Start
  • Defining Defects
  • Defect Finder
  • Shockley-Read-Hall Recombination
  • Photo Conductivity
  • Formation Energy Diagrams
  • Freysoldt Correction
• API Reference