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>>>>>>>>>>>> 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!
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