thirdorder.py v1.1.0 released

Post date: Jan 2, 2018 9:12:16 AM

thirdorder.py v1.1.0 is now available from the usual locations, including the Downloads section.

This release adds important new features, namely CASTEP and Python 3 support.

• • In addition to VASP and Quantum ESPRESSO, thirdorder now supports CASTEP as its DFT backend, thanks to the contributions of Genadi Naydenov. Please see the updated README.md for details on usage. Check out https://github.com/ganphys/castep2shengbte as well, for a complementary script to create CONTROL and FORCE_CONSTANTS_2ND file.

  • The Python scripts have been updated to work with both Python 2 and 3.