Version 18.4.1 of BoltzTraP2
New features:
- Experimental ABINIT support.
- Replace C++11 code with old-style C++ to increase compiler
compatibility.
- Replace custom C++ matrix routines with the Eigen library.
- NMake some error messages more informative.
Bug fixes:
- Use scipy.linalg.lstsq() instead of the numpy equivalent, to
make the band reconstruction more robust.
- Set the right default scattering model for the "dope" command
(thanks to gabo13279 for the report).
- Fix bandana(), which was dropping one band too many (thanks to
Manuel Zingl for the report).
- Fix a bug in the calculation of RH when custom scattering rates
were used (thanks to Manuel Zingl for the report).
- Replace some dot products with einsum() to get around some
out-of-memory errors on Mac, at the cost of some performance.
Other notes:
- Compiling with CLang on macOS seems to introduce numerical
errors in the band reconstruction. We are investigating this issue
(apparently related to the Accelerate Framework) and will provide
a fix as soon as possible. In the meantime, macOS users are encouraged
to compile BoltzTraP2 with GCC. CLang on Linux is known to work.