BURAI¶

BURAI is a GUI system of Quantum ESPRESSO. You can download and use it freely.

This system is developed as JavaFX application, and requires Java Runtime Environment (JRE).

Version¶

The latest version is 1.3.1.

License¶

Apache License, Version 2.0

Runtime Environment¶

Windows 10 (recommended), Mac OS X 10.12 or Ubuntu 16.04.3 LTS
JRE1.8 or later version

Web Page¶

http://nisihara.wixsite.com/burai

Documentation¶

Install¶

In the following it is shown how to install BURAI: to download it and to set it.

Optionally, it may be possible to install Quantum ESPRESSO.

Download¶

You can download executables from here:

Note

These zip-files contain precompiled executable files of Quantum ESPRESSO.

Setting¶

Unzip the downloaded file
Copy it to any directory on your computer e.g.:

“C:\BURAI1.3_Windows" for Windows

“/Applications/BURAI1.3.app” for Max OSX

“/usr/share/applications/BURAI1.3” for Ubuntu

Install JRE1.8 or later version, if your computer does not have it. For Ubuntu, you can get libraries of Java as

> sudo apt-get install openjdk-8-jdk
> sudo apt-get install openjfx

If you want to use MPI for Mac OSX, the library of OpenMPI has to be installed through MacPorts as

> sudo port install openmpi-gcc6
> sudo port select --set mpi openmpi-gcc6-fortran

If you want to use precompiled executables of QE for Ubuntu, GFortran and OpenMPI have to be installed through apt-get as.

> sudo apt-get install gfortran
> sudo apt-get install openmpi-bin libopenmpi-dev

For Ubuntu, executing BURAI1.3/makeLauncher.sh yields the launcher BURAI.desktop .

Quantum ESPRESSO (optionally)¶

Although BURAI contains executables of Quantum ESPRESSO, it is allowed to install other executables optionally from here.

Note

However, the other executalbes are not recommened.

Usage¶

In the following it is shown how to use BURAI.

Initial Window¶

This page shows the initial window of BURAI.

Header Bar¶

Header bar has two items:

Main menu.
Materials API

Main menu

Main menu, which is symbolized by “>” icon, has eight items.


Items of main menu
About BURAI	BURAI information, where version and license are shown.
Documents	This documantation is shown.
Links (Web)	Some links (QE web page, psudopotential page …)
Path of QE	Set and Show QE and MPI paths.
Proxy server	Set proxy system.
Full screen	BURAI windows size are changed full screen.
Quit [Ctr+Q]	Quit the system of BURAI.

Materials API

You can get crystal structure through Materials API. Please see here for the details.

Home Tab¶

Home tab, which is located under header bar, has explorer system. Please see here for the details of the explorer.

Explorer¶

Following items control states of the explorer.


Items to control explorer
Recently Used	Recently used files.
My Computer	The root directory (“C:" for Windows, “/” for Mac OSX and Ubuntu).
My Projects	The directory where projects are saved. ($HOME/.burai/).
Calculating	Calculating projects.
Web	Bookmarks of web sites.
Donwloads	Downloaded files form web sites.

Size of icons in the explorer can be changed as:

File System¶

The explorer shows file system. Especially, crystal structures are shown as 3D models, if their file formats are

.cif (Crystallographic Information Framework) or
.xyz (XYZ chemical file format) or
.xsf (XCrySDen file format) or
POSCAR (VASP input file) or
.in (QE input file).

Materials API¶

You can get crystal structure through Materials API .
Entering element symbols or chemical formulas in the field of Materials API causes that
corresponding crystal structures are searched.
For example,
if “Fe-Cr” system is entered, the crystal structures of compound with Fe and/or Cr are shown.

Web Browser¶

BURAI has build-in web browser. if you want to search something at the internet, you should select “Web” from menu.

Getting Crystal Structures¶

This chapter illustrates to get the crystal structure from a web site. You can search the crystal data with build-in web browser.

Opening an URL of the crystal structure pops up a window with the 3D model. Clicking the model shows a new project tab.

Step1

Step2

Step3

Getting Pseudopotentials¶

You can get pseudopotentials from the web site of QE.

Step1

Step2

Step3

Project of Quantum ESPRESSO¶

Input and output files of Quantum ESPRESSO are managed by a project, which is corresponding with a tab. Some calculations are able to run in a project.

Creating Project¶

Clicking the 3D model in the explorer open a new tab. The tab contains a QE project.

Atoms Viewer¶

Project tab has atoms viewer, which can edit atoms in a model. It has the following operations.

Rename Atom¶

You can rename an atom to another atom. Selecting the atom with right click, and choose “Rename selected atoms” of menu:

Step1

Step2

Step3

Delete Atom¶

You can delete an atom. Selecting the atom with right click, and choose “Delete selected atoms” of menu:

Step1

Step2

Step3

Move Atom¶

You can move an atom. Selecting the atom with right click, and choose “Move selected atoms” of menu:

Step1

Step2

Step3

Put Atom¶

You can put an atom. Selecting the void position to put the atom with right click, and choose “Put selected atoms” of menu.

Step1

Step2

Step3

Input Editor¶

Project tab has input editor, which can edit input files of QE. This is the input editor.

The input editor has several modes which can be selected by the menu of the right-hand side.

Input Editor (Build-in Text Editor)¶

Project tab has build-in text editor, which can edit input files of QE. This editor can show and modify an input file with text.

Selecting “Input-file” from the menu of the left-hand side, to display the editor.

Upload¶

After the modification of text editor, pushing the upload button reflects it to project tab.

Step1

Step2

Reload¶

After the modification of project tab, pushing the reload button reflects it to text editor.

Step1

Step2

Calculation¶

In project tab you can post a calculation, as the following.

Post Calculation¶

Selecting “Run” from the menu of the left-hand side.

The project has to be saved before a calculation, if not saved.

Then, set the numbers of MPI and OpenMP parallelization and press the “OK”, to post a calculation.

Step1

Step2

After posting a calculation, the job scheduler is shown in the home tab. Posted jobs will be executed one after another.


Status of job
Green	Job is finished.
Red	Job is running.
Yellow	Job is in the queue (not running).

Stop Calculation¶

You can stop a running or posted calculation.

After selecting “Result” from the menu of the left-hand side, press “Stop Calculation”.

Step1

Step2

Result¶

In calculating or after a calculation has done, project tab shows results of calculations.
Selecting “Result” from the menu of the left-hand side, a list of items related to results is displayed.
Clicking each item shows each result.

Step1

Step2