Stars
Public development project of the LAMMPS MD software package
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an a…
Domain specific library for electronic structure calculations
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
wxMacMolPlt is a graphical user interface principally for the GAMESS program
Diagonalization of quaternionic matrices to yield symmetry-adapted eigenvectors.
How to convert POSCAR (VASP) to xyz and viceversa