[Wien] How to add BoltzTrap2 in Wien2k 19.2

[Gavin Abo]

BoltzTraP2 is a separate program and it reads in files (*.scf, *.struct, 
*.energy*) from WIEN2k 19.2.  Thus, you do not need to add it to WIEN2k.

If you are using one of the latest Linux distributions that ships with 
Python 3, it is usually installed as given on the BoltzTraP2 website [1] 
with:

pip install BoltzTraP2

  or (depending on your installation)

pip3 install BoltzTraP2

If you are using an older Linux distribution or if you like the Anaconda 
environment, then conda [2] likely can be installed and BoltzTraP2 can 
be installed in the conda environment.

For BoltzTraP2, it is suggested to join the BoltzTraP mailing list given 
the BoltzTraP2 website [1] as question and answer posts in that Google 
group are searchable containing installation information and solutions 
to other commonly asked BoltzTraP2 questions.

[1] 
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/

[2] https://www.anaconda.com/products/individual


On 6/7/2020 8:46 PM, Shahid Ramay wrote:
> Dear Prof.
>
> How to install properly BoltzTrap2 and then add it in Wien2k 19.2 version?
>
> Thanks
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