RASPA程序的编译安装

youyno

程序开发者给的安装编译过程 1) rm -rf autom4te.cache

2) mkdir m4
3) aclocal
4) autoreconf -i
5) automake --add-missing
6) autoconf
7) ./configure --prefix=${RASPA_DIR}
   or
   ./scripts/CompileScript/make-gcc-local
8) make
9) make install
附件是我运行这个流程的情况。哪位计算机编译高手帮忙看一下给我解决一下？

youyno

附件传不上去直接写上去，红色高亮是出错的地方，黄色高亮是执行的命令！
[cw@neon ~]$ ls
Ar3BF3 fugacity.tar.gz libtool-2.2.2.tar.gz Nwchem-6.5.revision26243-src.2014-09-10.tar.gz
CPMD gamess molcas64 openmpi165
fftw-3.3.4 gamess-current.tar.gz mpmc-master openmpi-1.6.5
fftw-3.3.4.tar.gz HSC music openmpi-1.6.5.tar.gz
Fragment intel music-4.0 orca
Fragment-mp2 JOB music-4.0.tar.gz RASPA-2.0
Freq Kr3BF3 Ng RASPA-2.00
fugacity libtool-2.2.2 Nwchem-6.5 RASPA2-2.0.2
[cw@neon ~]$ cd RASPA-2.0
[cw@neon RASPA-2.0]$ ls
acconfig.h autom4te.cache conf31383.sh configure depcomp forcefield install-sh ltconfig MANIFEST.in NEWS README.md setup.py
aclocal.m4 BUGS config.log configure.ac Docs framework LICENSE m4 missing
AUTHORS ChangeLog config.status COPYING examples INSTALL Literature Makefile.am molecules
[cw@neon RASPA-2.0]$ rm -rf autom4te.cache
[cw@neon RASPA-2.0]$ ls
acconfig.h BUGS config.log configure.ac Docs framework LICENSE m4 missing
aclocal.m4 ChangeLog config.status COPYING examples INSTALL Literature Makefile.am molecules
AUTHORS conf31383.sh configure depcomp forcefield install-sh ltconfig MANIFEST.in NEWS README.md setup.py
[cw@neon RASPA-2.0]$ aclocal
[cw@neon RASPA-2.0]$ ls
acconfig.h autom4te.cache conf31383.sh configure depcomp forcefield install-sh ltconfig MANIFEST.in NEWS README.md setup.py
aclocal.m4 BUGS config.log configure.ac Docs framework LICENSE m4 missing
AUTHORS ChangeLog config.status COPYING examples INSTALL Literature Makefile.am molecules
[cw@neon RASPA-2.0]$ autoreconf -i
src/Makefile.am:2: Libtool library used but `LIBTOOL' is undefined
src/Makefile.am:2:
src/Makefile.am:2: The usual way to define `LIBTOOL' is to add `AC_PROG_LIBTOOL'
src/Makefile.am:2: to `configure.ac' and run `aclocal' and `autoconf' again.
autoreconf: automake failed with exit status: 1
[cw@neon RASPA-2.0]$ ls
acconfig.h autom4te.cache conf31383.sh configure depcomp forcefield install-sh ltconfig MANIFEST.in NEWS README.md setup.py
aclocal.m4 BUGS config.log configure.ac Docs framework LICENSE m4 missing
AUTHORS ChangeLog config.status COPYING examples INSTALL Literature Makefile.am molecules
[cw@neon RASPA-2.0]$ automake --add-missing
src/Makefile.am:2: Libtool library used but `LIBTOOL' is undefined
src/Makefile.am:2:
src/Makefile.am:2: The usual way to define `LIBTOOL' is to add `AC_PROG_LIBTOOL'
src/Makefile.am:2: to `configure.ac' and run `aclocal' and `autoconf' again.
[cw@neon RASPA-2.0]$ autoconf
[cw@neon RASPA-2.0]$ ./scripts/CompileScript/make-gcc-local
rm: cannot remove `config.cache': No such file or directory
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking for style of include used by make... GNU
checking for gcc... gcc
checking for C compiler default output file name... a.out
checking whether the C compiler works... yes
checking whether we are cross compiling... no
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU C compiler... yes
checking whether gcc accepts -g... yes
checking for gcc option to accept ANSI C... none needed
checking dependency style of gcc... gcc3
checking for ddot_ in -lblas... no
checking for dsyevd_ in -llapack... noXshell 5 (Free for Home/School) - Neon, cw@neon:~/RASPA-2.0 Page 2/2
checking for fftw_plan_dft_r2c_1d in -lfftw3... no
checking for gcc... (cached) gcc
checking whether we are using the GNU C compiler... (cached) yes
checking whether gcc accepts -g... (cached) yes
checking for gcc option to accept ANSI C... (cached) none needed
checking dependency style of gcc... (cached) gcc3
checking for g++... g++
checking whether we are using the GNU C++ compiler... yes
checking whether g++ accepts -g... yes
checking dependency style of g++... gcc3
checking for g77... g77
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether g77 accepts -g... yes
checking how to run the C preprocessor... gcc -E
checking for egrep... grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking math.h usability... yes
checking math.h presence... yes
checking for math.h... yes
checking for string.h... (cached) yes
checking fftw3.h usability... yes
checking fftw3.h presence... yes
checking for fftw3.h... yes
./configure: line 5574: LT_INIT: command not found
configure: creating ./config.status
config.status: creating Makefile
config.status: error: cannot find input file: Makefile.in
[cw@neon RASPA-2.0]$ make
make: *** No targets specified and no makefile found. Stop.
[cw@neon RASPA-2.0]$

liwei

怎么看都像是个python 的包，为啥要这么装啊？
看看　README.md
或者去https://github.com/numat/RASPA2/　上看

python setup.py install

如果能联网直接
pip install　RASPA2

happyrabbit

小木虫上已有简易教程，现转载过来

链接：http://emuch.net/bbs/viewthread.php?tid=9443327&fpage=1

【转载】[交流]RASPA2.0编译安装简易流程   lmylmy
RASPA编译简易流程

一、下载RASPA2.0
下载网址
https://github.com/numat/RASPA2

二、编译环境
rhel-server-6.3-x86_64
intel2013/composer_xe_2013.1.117
假设个人目录为/home/zhangsan
在 .bashrc里把后面需要的环境变量设定好
export RASPA_DIR=/home/zhangsan/Research/simulations                         #将来编译好的RASPA安装目录，事先要把目录准备好
source /share/apps/intel2013/composer_xe_2013.1.117/bin/iccvars.sh intel64    # intel icc的路径
source /share/apps/intel2013/composer_xe_2013.1.117/bin/ifortvars.sh intel64  # ifort的路径
export LD_LIBRARY_PATH=/home/zhangsan/lib:$LD_LIBRARY_PATH               
export LIBRARY_PATH=/home/zhangsan/lib:$LIBRARY_PATH
export C_INCLUDE_PATH=/home/zhangsan/include:$C_INCLUDE_PATH

以下安装过程均在个人账户进行，未使用到root权限

三、准备可选的库文件(blas、lapack、fftw）
1、fftw
http://www.fftw.org/download.html

在终端下进入个人目录
tar -vxf fftw-3.3.4.tar.gz
cd fftw-3.3.4
./configure --prefix /home/zhangsan  --enable-shared
make
make install

成功之后在个人目录下会产生lib、include、share三个目录

2、lapack
http://www.netlib.org/lapack/#_lapack_version_3_5_0

在终端下进入个人目录

tar -vxf lapack-3.5.0.tgz
cd lapack-3.5.0
cp ./INSTALL/mack.inc.ifort mack.inc

编辑make.inc
FORTRAN  = ifort -m64 -fPIC
OPTS     = -O3 -m64 -fPIC
DRVOPTS  = $(OPTS)
NOOPT    = -O3 -fltconsistency -fp_port
LOADER   = ifort -m64 -fPIC

编辑 Makefile
all: lib

#lib: lapacklib tmglib
lib: blaslib variants lapacklib tmglib

make

cd lapacke
make

cp ./include/*.* /home/zhangsan/include  #成功之后 lapack-3.5.0/lapacke目录会产生include目录，将里面的文件复制到/home/zhangsan/include

cd ..
cp lib* /home/zhangsan/lib   #将lapack-3.5.0下 lib*.* 复制到/home/zhangsan/lib
注意其中的librefblas.a 要改名为 libblas.a

四、RASPA2.0 编译安装
在终端下进入个人目录

tar -vxf RASPA2.0.tar.gz
cd RASPA-2.0
rm -rf autom4te.cache
mkdir m4
aclocal
autoreconf -i
automake --add-missing
autoconf

修改得到的configure文件  
将LIBS="-llapack ${LIBS} $LIBS" 改成 LIBS="-lifcore -llapack ${LIBS} $LIBS"
有2处，都要改

export CC="icc"
./configure --prefix=${RASPA_DIR}
make
make install

成功之后会在/home/zhangsan/Research/simulations 里出现bin、lib、share三个目录。

可能还有疏漏之处，仅供大家参考！

youyno

昨天我也在虚拟机上编译成功了，用的系统是RHEL6.5，在安装系统的时候把一些必要的包（具体哪些是必要的也不知道），有可能是和上述帖子描述的效果是一样的，也没有改configure文件，没有用到这些设置，完全按照程序开发者的步骤进行，已经能够成功运行。