# GPAW 安裝
------------------------
==sudoer權限==

[權限更改教學](https://uiop7890.pixnet.net/blog/post/29385923-%5B%E8%BD%89%E8%B2%BC%5D-xxx-is-not-in-the-sudoers-file%E8%A7%A3%E5%86%B3%E6%96%B9%E6%B3%95)

------------------------
==相關軟體安裝==

sudo yum install -y epel-release git which vim
sudo yum install -y python3-devel libxc-devel openblas-devel openmpi-devel fftw-devel
sudo yum install -y blacs-openmpi-devel scalapack-openmpi-devel blas-devel
python3 -m pip install ase --user

$ OPENMPI=/usr/lib64/openmpi
$ export PATH=$OPENMPI/bin/:$PATH
$ export LD_LIBRARY_PATH=$OPENMPI/lib:$LD_LIBRARY_PATH

==gpaw安裝==

git clone -b 21.1.0 https://gitlab.com/gpaw/gpaw.git
cd gpaw 
cat > siteconfig.py
fftw = True
scalapack = True
libraries = ['xc', 'fftw3', 'scalapack', 'mpiblacs']
library_dirs = ['/usr/lib64/openmpi/lib/']

^D ==結束cat==

export GPAW_CONFIG=$PWD/siteconfig.py
python3 -m pip install -v gpaw --user

`export PATH=$PATH:/root/.local/bin/` ==存入bashrc==

==gpaw數據包安裝==
`gpaw install-data pawdir`

==OPENMPI 在root運行==
`export OMPI_ALLOW_RUN_AS_ROOT=1`
`export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1`

---
## 新版

#安裝libxc
cd /
mkdir -p pyth libxc
export MYLIBXCDIR=/libxc
wget --content-disposition http://www.tddft.org/programs/libxc/down.php?file=4.3.4/libxc-4.3.4.tar.gz
tar xzf libxc-4.3.4.tar.gz
cd libxc-4.3.4/
export CFLAGS="-O3 -fPIC"
./configure --prefix=/libxc/4.3.4
make
make install
export CPATH=$CPATH:/libxc/4.3.4/include
export LIBRARY_PATH=$LIBRARY_PATH:/libxc/4.3.4/lib

#安裝python 3.7
yum install -y zlib-devel bzip2-devel openssl-devel ncurses-devel sqlite-devel readline-devel tk-devel gcc make libffi-devel wget
wget https://www.python.org/ftp/python/3.7.3/Python-3.7.3.tar.xz
tar Jxvf Python-3.7.3.tar.xz
cd Python-3.7.3
./configure prefix=/usr/local/python3
make && make install
vim .bashrc




yum install -y epel-release
yum install -y python3-devel openblas-devel openmpi-devel fftw-devel
yum install -y blacs-openmpi-devel scalapack-openmpi-devel blas-devel
export PYTHONUSERBASE=/pyth
export PATH=/usr/lib64/openmpi/bin/:$PATH
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:$LD_LIBRARY_PATH
pip3 install --user pytest

#安裝gpaw
git clone -b 21.1.0 https://gitlab.com/gpaw/gpaw.git
cd gpaw 
cat > siteconfig.py
fftw = True
scalapack = True
libraries = ['xc', 'fftw3', 'scalapack', 'mpiblacs']
library_dirs = ['/usr/lib64/openmpi/lib/']
export GPAW_CONFIG=$PWD/siteconfig.py
python3 -m pip install -v gpaw --user
export PATH=$PATH:/pyth/bin/