Computational Chemistry

In this section, we present a series of recipes and modules to construct and run containerized computational chemistry software.

• ase322-mamba141
• ASE: Example
• lammps-mamba141
• LAMMPS: Example
• mendeleev045-mamba141
• mopac220-mamba141
• MOPAC: Example
• psi4v180-mamba141
• PSI4: Example
• psi4v180-mamba141-ase322
• psi4v180-mamba141-ase322-jupyter
• PSI4 + ASE: Example
• pyscf221-mamba141
• PySCF: Example
• rdkit-postgres162
• RDKit Postgres Cartridge Example