Skip to content

sherlcrow/VASPMATE

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

1 Commit
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

>>>>>>>>>>>>  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 sucucessfully 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 sucucessfully!

>>>>>>>>>>>>>>>>   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.

Hope you have a good experience with VASPMATE!

About

No description, website, or topics provided.

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published