getting-started.rst

Getting Started

To give it a shot on a DeePKS-ABACUS sample run, users may try the single water example provided here.

In this example, 1000 structures of the single water molecules with corresponding PBE property labels (including energy and force) have been prepared in advance. Four subfolders, i.e., group.00-03 can be found under the folder systems. group.00-group.02 contain 300 frames each and can be applied as training sets, while group.03 contains 100 frames and can be applied as testing set. More details about the file structures and preparation are introduced at :ref:`label-preperation`.

This sample job can either be run on a local machine or on Bohrium. Users may modify the input files to make it run on various environment following the instruction in :ref:`inputs-preperation`. To run this job on a local machine, simply issue:

cd deepks-kit/examples/water_single_lda2pbe_abacus/iter
bash run.sh

To run this job on Bohrium (which uses DPDispacther for job submission and data gathering), simply issue:

cd deepks-kit/examples/water_single_lda2pbe_abacus/iter
bash run_dpdispatcher.sh

Outputs generated during the process are introduced in :ref:`important-outputs-explanation`.