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The Top 1 Ase Python Quantum Espresso Open Source Projects

Open source projects categorized as Ase Python Quantum Espresso
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elcorto/pwtools ⭐ 53
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.
dependent packages 0 total releases 0 most recent commit almost 3 years ago
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