GitHub topics: cpmd
mandal13/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."
Size: 549 KB - Last synced at: 24 days ago - Pushed at: 24 days ago - Stars: 0 - Forks: 0
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 - Size: 21.9 MB - Last synced at: 16 days ago - Pushed at: 9 months ago - Stars: 66 - Forks: 15
sgsaenger/vipster
Visualization and editing of periodic molecular structure files.
Language: C++ - Size: 11.9 MB - Last synced at: 13 days ago - Pushed at: about 2 months ago - Stars: 26 - Forks: 8
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 - Size: 374 KB - Last synced at: 16 days ago - Pushed at: almost 6 years ago - Stars: 3 - Forks: 0
pawelgoj/pyMayCoor
Software for processing Mayer bond orders.
Language: Python - Size: 11.3 MB - Last synced at: about 6 hours ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 0
