[gpaw-users] problem in installation GPAW

[khadija korichi]

Hi all
i try to install the GPAW 
but when i run CH4.py in order to verify if it installed correctly
it give me
*****************************************************************************************


korichi at laptop:~/gpaw-0.4$ cd test/
korichi at laptop:~/gpaw-0.4/test$ python CH4.py
/home/korichi/gpaw/lib/python/gpaw/read_setup.py:6: DeprecationWarning: the md5 module is deprecated; use hashlib instead
  import md5
/home/korichi/gpaw/lib/python/gpaw/version.py:29: DeprecationWarning: os.popen3 is deprecated.  Use the subprocess module.
  cmd = popen3('svnversion -n '+dir)[1] # assert that we are in gpaw project

  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  0.4.exporté
 |___|_|             

User: korichi at laptop
Date: Fri Jul  9 21:54:46 2010
Arch: i686
Pid:  2362
Dir:  /home/korichi/gpaw/lib/python/gpaw
ase:   /home/korichi/ase/lib/python/ase
numpy: /usr/lib/python2.6/dist-packages/numpy
units: Angstrom and eV
   .---------.  
  /|H        |  
 * |      H  |  
 | |         |  
 | |         |  
 | .-------H-.  
 |/H        /   
 C---------*    
Traceback (most recent call last):
  File "CH4.py", line 16, in <module>
    e0 = atoms.get_potential_energy()
  File "/home/korichi/ase/lib/python/ase/atoms.py", line 494, in get_potential_energy
    return self.calc.get_potential_energy(self)
  File "/home/korichi/gpaw/lib/python/gpaw/aseinterface.py", line 57, in get_potential_energy
    self.calculate(atoms)
  File "/home/korichi/gpaw/lib/python/gpaw/paw.py", line 407, in calculate
    self.initialize(atoms)
  File "/home/korichi/gpaw/lib/python/gpaw/paw.py", line 1071, in initialize
    magmom_a = atoms.get_magnetic_moments()
  File "/home/korichi/ase/lib/python/ase/atoms.py", line 451, in get_magnetic_moments
    if self.calc.get_spin_polarized():
  File "/home/korichi/gpaw/lib/python/gpaw/aseinterface.py", line 109, in get_spin_polarized
    return self.nspins == 2
AttributeError: Calculator instance has no attribute 'nspins'

Timing:
------------------------------------------------------------
Init:    0.102 100.0% |=================================================|
------------------------------------------------------------
Total:    0.102

date: Fri Jul  9 21:54:46 2010
memory  : 29.82 MB
*******************************************************************************************
this is the .bashrc
	
	
	
	



***********************************************
# ~/.bashrc: executed by bash(1) for non-login shells.
# see /usr/share/doc/bash/examples/startup-files (in the package bash-doc)
# for examples

# If not running interactively, don't do anything
[ -z "$PS1" ] && return

# don't put duplicate lines in the history. See bash(1) for more options
# don't overwrite GNU Midnight Commander's setting of `ignorespace'.
HISTCONTROL=$HISTCONTROL${HISTCONTROL+,}ignoredups
# ... or force ignoredups and ignorespace
HISTCONTROL=ignoreboth

# append to the history file, don't overwrite it
shopt -s histappend

# for setting history length see HISTSIZE and HISTFILESIZE in bash(1)

# check the window size after each command and, if necessary,
# update the values of LINES and COLUMNS.
shopt -s checkwinsize

# make less more friendly for non-text input files, see lesspipe(1)
[ -x /usr/bin/lesspipe ] && eval "$(SHELL=/bin/sh lesspipe)"

# set variable identifying the chroot you work in (used in the prompt below)
if [ -z "$debian_chroot" ] && [ -r /etc/debian_chroot ]; then
    debian_chroot=$(cat /etc/debian_chroot)
fi
export PATH=${HOME}/bin:${PATH}

# set a fancy prompt (non-color, unless we know we "want" color)
case "$TERM" in
    xterm-color) color_prompt=yes;;
esac
#export LC_NUMERIC=en_US
# uncomment for a colored prompt, if the terminal has the capability; turned
# off by default to not distract the user: the focus in a terminal window
# should be on the output of commands, not on the prompt
#force_color_prompt=yes

if [ -n "$force_color_prompt" ]; then
    if [ -x /usr/bin/tput ] && tput setaf 1 >&/dev/null; then
    # We have color support; assume it's compliant with Ecma-48
    # (ISO/IEC-6429). (Lack of such support is extremely rare, and such
    # a case would tend to support setf rather than setaf.)
    color_prompt=yes
    else
    color_prompt=
    fi
fi

if [ "$color_prompt" = yes ]; then
    PS1='${debian_chroot:+($debian_chroot)}\[\033[01;32m\]\u@\h\[\033[00m\]:\[\033[01;34m\]\w\[\033[00m\]\$ '
else
    PS1='${debian_chroot:+($debian_chroot)}\u@\h:\w\$ '
fi
unset color_prompt force_color_prompt

# If this is an xterm set the title to user at host:dir
case "$TERM" in
xterm*|rxvt*)
    PS1="\[\e]0;${debian_chroot:+($debian_chroot)}\u@\h: \w\a\]$PS1"
    ;;
*)
    ;;
esac

# enable color support of ls and also add handy aliases
if [ -x /usr/bin/dircolors ]; then
    test -r ~/.dircolors && eval "$(dircolors -b ~/.dircolors)" || eval "$(dircolors -b)"
    alias ls='ls --color=auto'
    #alias dir='dir --color=auto'
    #alias vdir='vdir --color=auto'

    alias grep='grep --color=auto'
    alias fgrep='fgrep --color=auto'
    alias egrep='egrep --color=auto'
fi

# some more ls aliases
#alias ll='ls -l'
#alias la='ls -A'
#alias l='ls -CF'

# Alias definitions.
# You may want to put all your additions into a separate file like
# ~/.bash_aliases, instead of adding them here directly.
# See /usr/share/doc/bash-doc/examples in the bash-doc package.

if [ -f ~/.bash_aliases ]; then
    . ~/.bash_aliases
fi



# enable programmable completion features (you don't need to enable
# this, if it's already enabled in /etc/bash.bashrc and /etc/profile
# sources /etc/bash.bashrc).
if [ -f /etc/bash_completion ] && ! shopt -oq posix; then
    . /etc/bash_completion
fi
 export GPAW_SETUP_PATH=/home/cluster/dacapo_env/lib/python2.6/site-packages/gpaw-0.7/gpaw-setup-0.6/


ulimit -s unlimited 
source  /home/cluster/dacapo_env/ENV
source  /home/cluster/dacapo_env/ENV
source  /home/cluster/dacapo_env/ENV
source  /home/cluster/dacapo_env/ENV
# added by WIEN2k: BEGIN
# --------------------------------------------------------
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.ou*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.cl*"
alias lss="ls -aslp *.sc*"
alias lse="ls -aslp *.error"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /home/korichi/WIEN2k"
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.....
export EDITOR="gedit"
export SCRATCH=./
export WIENROOT=/home/korichi/Bureau/Wien2k_home
export W2WEB_CASE_BASEDIR=/home/korichi/WIEN2k
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::

export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
# --------------------------------------------------------
# added by WIEN2k: END 

export PYTHONPATH=$HOME/ase/lib/python/:$HOME/gpaw/lib/python/
export GPAW_SETUP_PATH=$HOME/gpaw-setups-0.4/setups
export PATH=$PATH:$HOME/ase/bin:$HOME/gpaw/bin





      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20100709/71cdb8ba/attachment.html