REST feedstock

REST components

The REST program is packaged into rest (executable, basis, etc.) and rest-util (python scripts only). The binary of rest_regression is packaged into rest_regression.

Basis sets are placed at $CONDA_PREFIX/share/rest.

Support for dependencies

MPI

Currently we use openmpi 4 from conda-forge. It does not include libraries for InfiniBand support. If using in a device without InfiniBand, there's a warning (but not harmful). To suppress it, use

mpirun --mca btl ^openib -n 4 rest

If the user does want to enable InfiniBand, extra library needs to be installed, which is not tested yet.

todo: test openmpi 5.

Math Library

Currently we use openblas-openmp.