Portal to Materials Science Simulation
Synge Todo (UTokyo) (MateriApps Development Team)
物質科学シミュレーション のポータル MateriApps
藤堂眞治 ( 東京大学 ) [MateriApps 開発チーム ]Goal of MateriApps Project

What MateriApps will provide

Formation of community in the ﬁeld of computational materials science bypromoting open-source software
Establlishment of infrastructure for easily starting simulations:computational science experts, theoreticians, experimentalists, ...
researchers in academies, researchers in companies, students, ...
Sustainable development of materials science applications through growing
community and infrastructure

HPC Hierarchy and MateriApps
Flagship system (K, Fugaku,...)
HPC infrastructure supercomputers in Japan
Supercomputers for shared-use in research fields
Cloud computing, on-premises PC clusters
Personal workstations, PCs
Hands-on

For users:

Installer

To ﬁnd application software - catalog of applications/tools on MateriApps web
To learn application software - CCMS hands-on sessions, web tutorials, reviews
To try application software - MateriApps LIVE!
To use application software - MateriApps Installer, pre-installation onsupercomputers
For developers:

To make your application software more visibleMateriApps website has 23,000+ PVs and 8,000+ unique users per month
To make your application software more learnablesupport for hands-on sessions, review pages
To make your application software easier to try and use
adding your applications to MateriApps LIVE! and MateriApps Installer

Whatʼs MateriApps LIVE!

Whatʼs MateriApps Installer

Live Linux System that contains OS, editors, materials science applications, tools, etc.
By booting up on VirtualBox, one can start simulations, e.g., ﬁrst-principles
calculation, molecular dynamics, quantum chemical calculation, lattice model
calculation, etc, immediately. Suitable especially for trial use and education.
Available from MateriApps LIVE! web page. 10,000+ downloads since May 2013.

Collection of install scripts of open-source materials science applications and tools
to macOS, Linux PC, cluster workstations, and supercomputers. Major applications
has been pre-installed on supercomputer system at ISSP, UTokyo by using
MateriApps Installer. MateriApps Installer version 1.0 will be published in Feb. 2021.

Details of MateriApps LIVE!
Features of this package
One can boot the Linux OS with a minimum procedureand obtain the environment for running materials science
application programs immediately.
Available physical quantities/systems[First-principles calculation] crystal structures,
band structures, phonon dispersion, magnetization,
electric polarization, surface/interface[Quantum chemical calculation] molecular orbitals,
spectrum analysis, chemical reaction[Strongly correlated systems] speciﬁc heat, magnetic/dielectric susceptibility, phase transition[Visualization tool] GUI for input/output, visualization of
crystal structures, biomolecules, solutions

Operation environment
MateriApps LIVE! can be used on Windows, macOS, andLinux through the free virtualization software, VirtualBox.

OS included in the package
Debian GNU/Linux basic system (withLXDE desktop)

History of versions and roadmap
2013/05/14 Launch of MateriApps LIVE! project
2013/07/24 Version 1.0 (based on Debian/Wheezy)
2018/08/26 Version 2.0 (based on Debian/Stretch)
2019/07/01 support for Debian/Buster,Ubuntu/Xenial, Ubuntu/Bionic2020/04/14 Version 3.0 (based on Debian/Buster)
2020/08/01 Version 3.1 (support for Ubuntu/Focal)
2020/10/26 Version 3.1 (OCTA, TeNeS)
2021/03/xx Version 3.2 (support for ARM64 architecture)

Application programs included in the package[First-principles calculation] ABINIT, AkaiKKR, Alamode,
CONQUEST, OpenMX, Quantum ESPRESSO, RESPACK,SALMON, xTAPP[Quantum chemical calculation] GAMESS, SMASH[Molecular dynamics] Gromacs, LAMMPS, ERmod[Strongly correlated systems] ALPS, DCore, DDMRG,DSQSS, HΦ, mVMC, TeNeS[Tools] Avogadro, BSA, C-Tools, OpenDX, VMD,Paraview, Pymol, Rasmol, Tapioca, VESTA, XCrysDen[Editors] emacs, nano, vim[Development tools] gcc, g++, gfortran, python, ruby,python2/3, cmake, giton
Portal Site for Materials Science Simulation
https://ma.issp.u-tokyo.ac.jp/

https://cmsi.github.io/MateriAppsLive/

Tutorials
https://github.com/cmsi/MateriAppsLive/wiki/MaLiveTutorial

MateriApps Installer on

https://github.com/wistaria/MateriAppsInstaller