Skip to content

zrfcms/VASPMATE

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

8 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

*	>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>   Software Introduction   <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*	* VASPMATE, an integrated user-interface C++ program for high-throughput (HT)                  *
*	* first principles computations through VASP code, with powerful pre-processing                *
*	* capabilities for various structures modeling and calculation parameters setting,             *
*	* as well as post-processing analysis for electronic, energetic and other properties.          *
*	* For the former, it includes the redefinition of equivalent cell, the conversion              *
*	* of coordinate system, the modification and constraint of atomic coordinates, the             *
*	* construction and deformation of supercell, the setting of k-points, and various              *
*	* necessary parameters as well as the automatic combination of potentials. The latter          *
*	* is designed to extract and analyze the raw data to generate the electronic, physical         *
*	* and chemical properties, e.g. Kohn-Sham orbitals, band structure, density of states,         *
*	* charge density difference, Fermi surface, thermo energy correction, formation enthalpy, etc. *
*	
*                     >>>>>>>>>>>>>>>>>>> Directly run VASPMATE <<<<<<<<<<<<<<<<<<<
*	We have prepared the latest version of VASPMATE that can be used directly on Linux, MacOS, and Windows systems. 
*	If you do not intend to modify the existing code, we strongly recommend using it directly instead of recompiling. 
*	The specific usage are as follows:
*	
*                    >>>>>>>>>>>>>>>>>>> Using on a Linux system <<<<<<<<<<<<<<<<<<<
*	>>tar -xvf VASPMATE-x.x.x.tar
*	>>cd VASPMATE-x.x.x
*	>>cd bin
*	>> ./VASPMATE
*	At this time, if the terminal displays the following message, it indicates that VASPMATE can be used normally.
*	
****---------------------------------------VASPMATE Version 2.0.0 (2024.10.28)----------------------------------------***
****     An integrated user-interface program for high-throughput first principles computations through VASP code.    ***
****             Copyright[c] 2022-2024, Beihang University by Zhaocheng Pan, Zhuoye Hu and Ruifeng Zhang.            ***
****                              Please send bugs and suggestions to zrfcms@buaa.edu.cn                              ***
****------------------------------------------------------------------------------------------------------------------***
*	
*	For ease of use, it is recommended to copy VASPMATE to the default search path of the system, such as ~/bin, 
*	or add the absolute path of VASPMATE to the environment variables as follows:
*	>>pwd   #get the current directory path
*	>>echo ‘export PATH= the current directory path:$PATH’ >> ~/.bashrc
*	>>source ~/.bashrc
*	After completing the above configuration, the VASPMATE command is readily available in the terminal from any folder.
*	
*	>>>>>>>>>>>>>>>>>>> Using on a MacOS system <<<<<<<<<<<<<<<<<<<
*	>>tar -xvf VASPMATE-x.x.x.tar
*	>>cd VASPMATE-x.x.x
*	>>cd bin
*	>> ./VASPMATE
*	If the terminal displays the following message, it indicates that VASPMATE can be used normally.
*
****---------------------------------------VASPMATE Version 2.0.0 (2024.10.28)----------------------------------------***
****     An integrated user-interface program for high-throughput first principles computations through VASP code.    ***
****             Copyright[c] 2022-2024, Beihang University by Zhaocheng Pan, Zhuoye Hu and Ruifeng Zhang.            ***
****                              Please send bugs and suggestions to zrfcms@buaa.edu.cn                              ***
****------------------------------------------------------------------------------------------------------------------***	
*	
*	>>>>>>>>>>>>>>>>>>> Using on a Windows system <<<<<<<<<<<<<<<<<<<
*	Next, we will demonstrate the usage in the Windows Shell terminal.
*	>>tar -xvf VASPMATE-x.x.x.tar
*	>>cd VASPMATE-x.x.x
*	>>cd bin
*	>> .\VASPMATE.exe
*	If the terminal displays the following message, it indicates that VASPMATE can be used normally.
****---------------------------------------VASPMATE Version 2.0.0 (2024.10.28)----------------------------------------***
****     An integrated user-interface program for high-throughput first principles computations through VASP code.    ***
****             Copyright[c] 2022-2024, Beihang University by Zhaocheng Pan, Zhuoye Hu and Ruifeng Zhang.            ***
****                              Please send bugs and suggestions to zrfcms@buaa.edu.cn                              ***
****------------------------------------------------------------------------------------------------------------------***
*	In particular, if you want to move VASPMATE to another folder, please make sure to copy the three additional .dll files to that folder.
*	
*	
*	>>>>>>>>>>>>>>>>>>> Compiling VASPMATE <<<<<<<<<<<<<<<<<<<
*	As an open-source software, VASPMATE allows users to modify the source code and recompile it for use. 
*	Below, we provide compilation methods for different systems.
*	Please note:
*	1. As a reminder, VASPMATE already provides a ready-to-use version. 
*	If you do not need to modify the source code, we do not recommend recompiling. 
*	Although we have compiled and adapted VASPMATE for various computers, 
*	we cannot guarantee that unexpected compilation issues will not occur.
*	2. VASPMATE compilation relies on the fftw library (which we have already included in the folder). 
*	If you encounter any errors related to fftw during the compilation process, 
*	please visit the fftw official website to find solutions.
*	https://www.fftw.org/
*	
*	>>>>>>>>>>>>>>>>>>> Compiling on a Linux system <<<<<<<<<<<<<<<<<<<
*	It is assumed that gcc and g++ compilers are already installed by default on Linux systems:
*	>>tar -xvf VASPMATE-x.x.x.tar
*	>>cd VASPMATE-x.x.x.
*	>>make
*	After completing the above operations, if the following interface appears, it means the compilation is successful:
*	The installed VASPMATE is saved in the bin folder. Other settings and methods of use are the same as for direct use.
*	
*	>>>>>>>>>>>>>>>>>>> Compiling on a MacOS system <<<<<<<<<<<<<<<<<<<
*	It is assumed that gcc and g++ compilers are already installed by default on MacOS systems:
*	>>tar -xvf VASPMATE-x.x.x.tar
*	>>cd VASPMATE-x.x.x.
*	>>make
*	After completing the above operations, if the following interface appears, it means the compilation is successful:
*	The installed VASPMATE is saved in the bin folder. Other settings and methods of use are the same as for direct use.
*	
*	>>>>>>>>>>>>>>>>>>> Compiling on a Windows system <<<<<<<<<<<<<<<<<<<
*	If you need to use VASPMATE in a Windows environment, please install Cygwin software first. 
*	(Note: When installing Cygwin software, 
*	please also download the corresponding libraries for gcc, g++, libfltk, cmake, and make under Cygwin.) 
*	Then, navigate to the "home" folder under the installation path and copy the VASPMATE-x.x.x.tar file to this folder.
*	Launch the Cygwin64 Terminal program, and in the new window, enter:
*	>>tar -xvf VASPMATE-x.x.x.tar
*	>>cd VASPMATE-x.x.x.
*	>>make
*	If the following interface appears, it means the compilation is successful:
*	The installed VASPMATE.exe is saved in the "bin" folder. 
*	Other settings and methods of use are the same as for direct use 
*	(please ensure that VASPMATE.exe and the other three .dll files are in the same folder when using).
*	
*	This indicates that you have finished VASPMATE installation successfully!
*	
*	>>>>>>>>>>>>>>>>   ADD POTCAR PATH  <<<<<<<<<<<<<<<
*	The only external path setting that VASPMATE relies on is the pseudopotential storage location, 
*	which corresponds to the command VASPMATE --pot. The POTCAR in the examples we offered are all 
*	generated by this way. 
*	!!!!
*	Creates a file named .potpath in the ~/ directory and enters the path to the pseudopotential 
*	library in the following format (case sensitive).
*	PBE_PATH = ~/POTPBE54
*	LDA_PATH = ~/POTPBE54
*	GGA_PATH = ~/POTPBE54
*	!!!
*	More details refer to docs/VASPMATE-manual.docx.
*	
*	>>>>>>>>>>>>>>>  INSTALL SPaMD  <<<<<<<<<<<<<<<
*	SPaMD can be downloaded at:
*	https://github.com/zrfcms/SPaMD
*	to get latest version.
*	
*	Hope you have a good experience with VASPMATE!

About

No description, website, or topics provided.

Resources

License

Stars

Watchers

Forks

Packages

No packages published

Contributors 3

  •  
  •  
  •