GPAW

GPAW是一款开源的DFT软件.
https://wiki.fysik.dtu.dk/gpaw/index.html

不熟悉,只讲如何安装

安装

依赖

• Python 2.7-3.5
• NumPy 1.6.1或更高版本（基本N维阵列封装）
• ASE 3.15.0或更高版本（原子模拟环境）
• 一个C编译器
• LibXC 2.0.1或更高版本
• BLAS和LAPACK库

可选,推荐

• SciPy 0.7或更高版本
• MPI库（用于并行计算）
• FFTW（用于提高性能）
• BLACS和ScaLAPACK

安装

ubuntu apt安装

ubuntu 16.04 LTS测试通过

sudo add-apt-repository ppa:campos-dev/campos
sudo apt-get update
sudo apt-get install gpaw

编译安装最新版本

使用intel编译器和mkl数学库,编译遇到了一些问题还没有解决,短期内没有时间解决,忙完这段时间继续编译

下面的过程暂无参考意义

下面的过程暂无参考意义

下面的过程暂无参考意义

安装依赖

python -m pip install --user numpy scipy matplotlib ipython jupyter pandas sympy nose
python -m pip install --upgrade --user ase

mkl,icc,intel编译器安装方法Intel Parallel Studio XE 编译VASP

安装Scipy,ASE略

libxc

./configure CFLAGS="-fPIC" --prefix=/home/cndaqiang/soft/lib/libxc-2.0.1
 -enable-shared CC=icc FC=ifort

编译

git clone -b 1.3.0 https://gitlab.com/gpaw/gpaw.git

添加PATH

export PATH=/home/cndaqiang/soft/gpaw/tools:$PATH
export PYTHONPATH=/home/cndaqiang/soft/gpaw:$PYTHONPATH
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/cndaqiang/soft/lib/libxc-2.0.1/lib

下载修改icc.py中,mpicc为mpiicc,给可执行权限

#!/usr/bin/python
"""icc.py is a wrapper for the Intel compiler,
   converting/removing incompatible gcc args.   """

import sys
from subprocess import call

args2change = {"-fno-strict-aliasing":"",
               "-fmessage-length=0":"",
               "-Wall":"",
               "-std=c99":"-qlanglvl=extc99",
               "-fPIC":"",
               "-g":"",
               "-D_FORTIFY_SOURCE=2":"",
               "-DNDEBUG":"",
               "-UNDEBUG":"",
               "-pthread":"",
               "-shared":"-qmkshrobj",
               "-Xlinker":"",
               "-export-dynamic":"",
               "-Wstrict-prototypes":"",
               "-dynamic":"",
               "-O3":"",
               "-O3":"",
               "-O2":"",
               "-O1":""}

fragile_files = ["test.c"]

cmd = ""
fragile = False
for arg in sys.argv[1:]:
    cmd += " "
    t = arg.strip()
    if t in fragile_files:
        fragile = True
    if t in args2change:
        cmd += args2change[t]
    else:
        cmd += arg

flags = "-w -O3 -std=c99"
cmd = "mpiicc %s %s"%(flags, cmd)

call(cmd, shell=True)

customize.py

compiler = './icc.py'
mpicompiler = './icc.py'
mpilinker = 'MPICH_CC=gcc mpiicc'

scalapack = True

library_dirs += ['/home/cndaqiang/intel/compilers_and_libraries_2018.0.128/linux/mkl/lib/intel64']
libraries = ['mkl_intel_lp64' ,'mkl_sequential' ,'mkl_core',
             'mkl_lapack95_lp64',
             'mkl_scalapack_lp64', 'mkl_blacs_intelmpi_lp64',
             'pthread','m','mkl_cdft_core'
             ]

libraries += ['xc']
# change this to your installation directory
LIBXCDIR='/home/cndaqiang/soft/lib/libxc-2.0.1/'
library_dirs += [LIBXCDIR + 'lib']
include_dirs += [LIBXCDIR + 'include']

define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]
define_macros += [("GPAW_ASYNC",1)]
define_macros += [("GPAW_MPI2",1)]

编译

python setup.py install --prefix=/home/cndaqiang/soft/gpaw/gpaw-1.3.1b1