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v18.5.1
Version 18.5.1 of BoltzTraP2 This is a small bugfix release. Bug fixes: - Include Eigen in the PyPI package.
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v18.4.2
Version 18.4.2 of BoltzTraP2 This is a small bugfix release. Bug fixes: - Fix a problem with unit conversion when loading group velocities from VASP data (thanks to Gyu Hyeong Kim for reporting). - Update the README.
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v18.4.1
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.
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v18.3.2
Version 18.3.2 of BoltzTraP2 This version fixes a bug in v18.3.1 whereby the default scattering model was not correctly set.
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v18.3.1
Version 18.3.1 of BoltzTraP2 Implement a new "dope" subcommand in the interface - Change the command-line syntax for temperatures. Now they are specified as a list of floats of ranges in the form "start:end:delta". - Use the same syntax for doping in the new command. - Change the name of refine_mu0 to solve_for_mu, which is now used to fit the chemical potential in more general cases. - Change the criterion for moving the chemical potential to the center of a gap. - Add a new "refine" boolean parameter to the function, which lifts the constraints that the returned value is a histogram bin. - Use refined estimates of the intrinsic chemical potential across the board. - Use the same value of N (relative to the neutral atom) in all "old-style" output files.
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