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qmstk

Quantum Materials Simulation Toolkit: collection of utilities, libraries and applications for quantum materials simulations (QMS).

Working with oneAPI HPC Toolkit docker container

  • Intel oneAPI Toolkit Containers
  • Docker Desktop for Mac
  • Docker on ubuntu
  • Start docker vm/daemon, open a terminal and start docker: 
    $image=intel/oneapi-hpckit
$docker pull "$image"
$docker run -it -v ~/workspace:/workspace $image /bin/bash
  • oneAPI docker image does not come with vim. By mounting a workspace directory, one can edit and do usual work in a separate terminal. From now on, the working directory is /workspace/qmstk which is ~/workspace/qmstk on my Mac.

Building common and apps (all in docker container)

  • Set environment using setenv.sh 
    $docker run -it -v ~/workspace:/workspace $oneapi /bin/bash
root@f9deb89b0818:/# source /workspace/qmstk/setenv.sh
root@f9deb89b0818:/# which clang++
/opt/intel/inteloneapi/dpcpp_compiler/latest/bin/clang++
  • Build common utilities and applications using the scripts in /workspace/qmstk/build directory.
    • common/README.md describes a method used to build cmake/hdf5/libxml2 for QMCPACK.
    • Download packages in a normal shell in ~/workspace directory. See build/download.sh
  • Build applications
    • Check the dependencies of each application and determine the build sequence

Directory tree

  • qmstk
    • build
    • common
    • apps

build

  • Directory with scripts to download, build and install software
    • env_common.sh : set common variables to build
    • download.sh
    • build_xyz.sh : build xyz
    • cleanup.sh

common

  • Directory where common utilities and libraries for QMS applications are installed using the scripts in build. 
    $ls common/
bin	doc	include	lib	share
  • oneAPI HPC Toolkit container does not come with HPC utilities, such as HDF5, latest cmake and boost headers.
  • Use the scripts in build directory to build cmake/hdf5/libxml2

apps

  • Directory where applications are installed.

QMS applications

Selected applications from QMCPACK Users Workshop, 2019.