Skip to content

zrfcms/VASPMATE

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

2 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. *
*	
*	>>>>>>>>>>>>  EXECUTABLE BINARY FILE  <<<<<<<<<<<<
*	You can just use the binaries already compiled in the bin directory.
*	
*	>>>>>>>>>>>>>>>>>>>   INSTALL   <<<<<<<<<<<<<<<<<<
*	The following installation environment is requried:
*	1. MacOs or Linux system (Centos or Ubuntu)
*	2. g++ version >= 4.7.0
*	3. Reliance on fftw library http://www.fftw.org/install/windows.html (suggest version: 3.3.8.)
*	
*	>>>>>>>>>>>>>>>>   INSTALL FFTW   <<<<<<<<<<<<<<<<
*	if your environment shows "can't find <fftw.h>", please try "module load fftw" or similar commands. (We suggest it)
*	or you can try to use the fftw-x.x.x.tar.gz package in your own computer.
*	
*	>>>>>>>>>>>WITH ROOT AUTHORITY<<<<<<<<<<<
*	(1) $tar -zxvf fftw-x.x.x.tar.gz
*	(2) cd fftw-x.x.x
*	(3) ./configure
*	(4) make
*	(5) sudo make install
*	
*	>>>>>>>>>>>WITHOUT ROOT AUTHORITY<<<<<<<<<<<
*	(1) $tar -zxvf fftw-x.x.x.tar.gz
*	(2) cd fftw-x.x.x
*	(3) ./configure --prefix=''path'' //where you hope to install
*	(4) make
*	(5) make install
*	if you compile fftw by this way, please modify makefile of VASPMATE here.
*	!!
*	FFTW_LIB=''path''/lib
*	FFTW_INCLUDE=''path''/include
*	!!
*	
*	>>>>>>>>>>>>>>>  INSTALL VASPMATE  <<<<<<<<<<<<<<<
*	Please install this program as following steps:
*	$make
*	
*	>>>>>>>>>>>  ADD ENVIRONMENT VARIABLE  <<<<<<<<<<<
*	if you successfully cessfully compile the program, please set the environment variable as follow ways:
*	(1) pwd Get the current path
*	(2) echo 'export PATH=current path' >> ~/.bashrc
*	(3) source ~/.bashrc
*	or you can mv ./bin/VASPMATE /usr/bin (need root authority).
*	
*	>>>>>>>>>>>>>>>>>>   USING NOW   <<<<<<<<<<<<<<<<<
*	Try to input command: VASPMATE 
*	/*
*	An efficient program for high - throughput first principles computations as partner of VASP code.
*	Copyright[c] 2022 - 2023, Beihang University, by Zhaocheng Pan and Ruifeng Zhang
*	Please send bugsand suggestions to [email protected]
*	*/
*	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