gpaw

  • About: density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE)
  • Category: Molecular Biology
  • URL: https://wiki.fysik.dtu.dk/gpaw/
module (bold = default) build dependencies
gpaw/0.10.0/b1 intel 14.0.1 ase/3.8.1/b1 libxc/2.0.2/b1 hdf5/1.8.12/b1
gpaw/0.10.0/b2 gcc 4.4.7 python/2.7.6 libxc/2.0.2/b1 openmpi/1.6.5/b1 lapack/3.5.0/b1 blas/2011/b1

also see Using Software.