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elcorto / pwtools

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
https://elcorto.github.io/pwtools
BSD 3-Clause "New" or "Revised" License
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how to cite it? #7

Closed Clivia117 closed 10 months ago

elcorto commented 10 months ago

You can follow the DOI link in the README to https://zenodo.org/records/5640089 and use for instance 

Steve Schmerler. (2021). elcorto/pwtools: (1.2.3). Zenodo. https://doi.org/10.5281/zenodo.5640089

if you used a specific release or just 

Steve Schmerler, https://github.com/elcorto/pwtools, https://doi.org/10.5281/zenodo.5640089
Clivia117 commented 10 months ago

thank you!

elcorto commented 10 months ago

If you don't have any further questions, please don't forget to close this issue. Thanks.