cpmd

Here are 5 public repositories matching this topic...

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.

python sqlite molecular-dynamics lammps preprocessing quantum-espresso polynomial-regression cp2k multivariate-regression radial-basis-function kernel-regression postprocessing radial-distribution-function ase parameter-sweep kernel-ridge-regression quasi-harmonic-approximation cpmd radial-pair-correlation-function

Updated May 20, 2025
Python

sgsaenger / vipster

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Visualization and editing of periodic molecular structure files.

visualization python atom gui molecule emscripten cpp17 lammps quantum-espresso xyz pwscf cpmd

Updated May 29, 2026
C++

downgoon / cpmd

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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'.

cpmd copy-markdown-file-and-images markdown-images

Updated Jul 10, 2019
JavaScript

mandal13 / TaON_100_Water

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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."

molecular-dynamics-simulation aimd cpmd ab-initio-simulations