The official AiiDA plugin for Phonopy

Nondiagonal supercells for phonopy

CP2K containers

Parser for CASTEP output files

The URL handler we demand.

Audio convolution algorithm in C++ for real time audio processing

A bundle of JSFX and scripts for reaper.

Full public release of large scale and linear scaling DFT code CONQUEST

Curating accessible software practices and promoting it within the research software sphere

Ground-state solver for a generalized Ising model, based on MAXSAT and convex optimization, following the algorithm described in Huang et al, "Finding and proving the exact ground state of a genera…

BandUP: Band Unfolding code for Plane-wave based calculations

Transform your Org mode files into stunning HTML documents in minutes with our Org mode HTML theme. Elevate your productivity and impress your readers! #orgmode #html #theme #productivity #design

📊 Save matplotlib figures as TikZ/PGFplots for smooth integration into LaTeX.

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …