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[交流] BoltzTraP2程序已经发布！！

https://www.imc.tuwien.ac.at/for ... emistry/boltztrap2/

BoltzTraP2 is a modern implementation of the smoothed Fourier interpolation algorithm for electronic bands that formed the base of the original and widely used BoltzTraP code. One of the most typical uses of BoltzTraP is the calculation of thermoelectric transport coefficients as functions of temperature and chemical potential in the rigid-band picture. However, many other features are available, including 3D plots of Fermi surfaces based on the reconstructed bands.

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附件 1 : 1712.07946v1.pdf

2017-12-25 14:35:57, 274.14 K

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1楼 2017-12-25 14:36:37

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小木虫: 金币+0.5, 给个红包，谢谢回帖

今天安装一直出现以下问题，有大佬指导如何处理吗，小弟感激不尽。
Requirement already satisfied: setuptools in c:\programdata\anaconda3\lib\site-packages (from kiwisolver>=1.0.1->matplotlib->BoltzTraP2) (45.2.0.post20200210)
Building wheels for collected packages: BoltzTraP2
  Building wheel for BoltzTraP2 (setup.py) ... error
  ERROR: Command errored out with exit status 1:
command: 'C:\ProgramData\Anaconda3\python.exe' -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'C:\\Users\\123\\AppData\\Local\\Temp\\pip-install-xnkownya\\BoltzTraP2\\setup.py'"'"'; __file__='"'"'C:\\Users\\123\\AppData\\Local\\Temp\\pip-install-xnkownya\\BoltzTraP2\\setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' bdist_wheel -d 'C:\Users\123\AppData\Local\Temp\pip-wheel-8wepl933'
   cwd: C:\Users\123\AppData\Local\Temp\pip-install-xnkownya\BoltzTraP2\
  Complete output (25 lines):
  running bdist_wheel
  running build
  running build_py
  creating build
  creating build\lib.win-amd64-3.7
  creating build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\bandlib.py -> build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\dft.py -> build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\fd.py -> build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\fermisurface.py -> build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\fite.py -> build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\interface.py -> build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\io.py -> build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\misc.py -> build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\serialization.py -> build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\units.py -> build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\version.py -> build\lib.win-amd64-3.7\BoltzTraP2
  copying BoltzTraP2\__init__.py -> build\lib.win-amd64-3.7\BoltzTraP2
  creating build\lib.win-amd64-3.7\BoltzTraP2\sphere
  copying BoltzTraP2\sphere\__init__.py -> build\lib.win-amd64-3.7\BoltzTraP2\sphere
  running build_ext
  running build_spglib
  About to create a new build directory for spglib
  About to run 'cmake' for spglib
  error: [WinError 2] 系统找不到指定的文件。
  ----------------------------------------
  ERROR: Failed building wheel for BoltzTraP2