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ShengBTE v1.0.1 and thirdorder.py v1.0.2

posted Apr 30, 2015, 2:19 AM by Jesús Carrete Montaña   [ updated Apr 30, 2015, 2:20 AM ]
ShengBTE v1.0.1 and thirdorder.py v1.0.2 are now available from the usual locations, including the Downloads section.

The new release of ShengBTE fixes a bug in the calculation of the projected density of states. With respect to thirdorder.py, the main changes are:
  • Some users of thirdorder.py on 64-bit platforms where sizeof(long)!=sizeof(int) reported a numpy error message complaining about a forbidden cast between int32 and int64. The issue should be solved now.
  • The default value of H (the size of the finite displacements) has been changed to 1e-3. Beware: this breaks backward compatibility, as calculations "sown" with 1.0.1 cannot be "reaped" with 1.0.2 without changing the value of H.
  • Some Cython optimizations have been re-enabled.
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