cpmd

There are 0 repository under cpmd 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 quantum-espresso lammps ase cp2k cpmd postprocessing preprocessing quasi-harmonic-approximation parameter-sweep radial-basis-function kernel-regression kernel-ridge-regression multivariate-regression polynomial-regression radial-distribution-function molecular-dynamics radial-pair-correlation-function
Language:Python 63
sgsaenger / vipster
Visualization and editing of periodic molecular structure files.
gui python atom visualization lammps molecule quantum-espresso cpmd xyz emscripten pwscf cpp17
Language:C++ 23
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'.
copy-markdown-file-and-images cpmd markdown-images
Language:JavaScript 3
pyMayCoor
pawelgoj / pyMayCoor
Software for processing Mayer bond orders.
python mayer-bond-orders abinitio-simulations cpmd quantum-chemistry kivy kivymd matplotlib python-gui
Language:Python

elcorto / pwtools