[gpaw-users] [ase-users] problem in installation GPAW
Christian Glinsvad
christian.glinsvad at fysik.dtu.dk
Sat Jul 10 01:07:44 CEST 2010
Hi Khadija
It looks like you've installed an older GPAW version (0.4) with a newer
Python version (2.6), and this is causing various warnings since you're
then trying to import Python stuff which has since been renamed.
Just install the latest stable version of GPAW, namely version 0.7 from:
https://wiki.fysik.dtu.dk/gpaw/download.html
On the off chance that you already did this, double-check where you
installed it and that your PATH and PYTHONPATH point to that location.
You should probably also prune this superfluous line from your .bashrc:
export GPAW_SETUP_PATH=$HOME/gpaw-setups-0.4/setups
Regards
Christian Glinsvad
khadija korichi wrote:
> Hi all i try to install the GPAW but when i run CH4.py in order to
> verify if it installed correctly it give me
> *****************************************************************************************
>
>
>
> korichi at laptop:~/gpaw-0.4$ 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
>
>
>
>
>
>
>
>
> ------------------------------------------------------------------------
>
>
> _______________________________________________ ase-users mailing
> list ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
More information about the gpaw-users
mailing list