-
Notifications
You must be signed in to change notification settings - Fork 3
/
Readme
84 lines (84 loc) · 3.86 KB
/
Readme
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
* >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 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!