cpmd
Here are 5 public repositories matching this topic...
Language:All
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.
- Updated
Jul 30, 2024 - Python
Visualization and editing of periodic molecular structure files.
- Updated
Mar 2, 2025 - C++
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'.
- Updated
Jul 10, 2019 - JavaScript
Software for processing Mayer bond orders.
- Updated
Apr 3, 2023 - Python
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."
- Updated
Dec 1, 2024
Improve this page
Add a description, image, and links to thecpmd topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with thecpmd topic, visit your repo's landing page and select "manage topics."