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.

• QUANTUM ESPRESSO : hdf5
• QMCPACK : hdf5/libxml2/cmake/QE
• PySCF