GPAW¶
Description¶
GPAW is a DFT code based on the projector-augmented wave method, implemented using real-space grids and designed for parallel computing environments.
This module enables GPAW 25.1.0 with CUDA and OpenMPI support built using GCC 12.2.0.
The following environment variables are set: * GPAW_PYTHON - Python interpreter for GPAW
You must run GPAW on a CUDA-enabled node and load compatible modules.
Environment Modules¶
Run module spider gpaw to find out what environment modules are available for this application.
Environment Variables¶
- HPC_GPAW_DIR - GPAW install directory
- HPC_GPAW_BIN - GPAW binary scripts directory
- HPC_GPAW_LIB - Python package directory
- HPC_GPAW_SETUPS - Location of atomic datasets (optional)
Categories¶
DFT, Quantum Chemistry, Parallel Computing