cpmd
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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.
Language:Python 71- Language:C++ 26
downgoon / cpmd
copy or move markdown files (supporting wildcard characters) to the destination directory **with their attached images** usually located on sub dir named 'assets' or 'images'.
Language:JavaScript 3mandal13 / TaON_100_Water
Input files and the coordinate file (in XYZ format) for simulating the β-TaON (100)/Water interface, as studied in the paper "Molecular Insights into the Water Dissociation and Proton Dynamics at the β-TaON (100)/Water Interface."
0- pyMayCoorLanguage:Python
