07 August 2013

491. Compiling ECCE v7.0 (on debian)

See here for more information about what's new:

Building ECCE 7.0 is done in the same way as previous versions:

While ECCE is distributed as binaries as well, only a 32 bit version is available. To run on 32 bit linux you need to compile your own copy.

See here for Fedora 18 and here for Scientific Linux 6.3. Note that you no longer need to fix the GetOpts issue -- that's already fixed in the new version.

To add new basis sets, read scripts/gbs.README in the ecce source directory, or in apps/scripts/gbs.REAME in the installation directory.

Anyway, building on debian wheezy is simple:
First go to http://ecce.pnl.gov/using/download.shtml and give
sudo apt-get install bzip2 build-essential autoconf libtool ant pkg-config gtk+-2.0-dev libxt-dev csh gfortran openjdk-6-jdk python-dev libjpeg-dev imagemagick xterm
mkdir ~/tmp
cd ~/tmp
tar xvf ecce-v7.0-src.tar.bz2
cd ecce-v7.0/
export ECCE_HOME=`pwd`
cd build/
Checking prerequisites for building ECCE... If any of the following tools aren't found or aren't the right version, hit -c at the prompt and either find or install the tool before re-running this script. The whereis command is useful for finding tools not in your path. Found gcc in: /usr/bin/gcc ECCE requires gcc 3.2.x or 4.x.x This version: gcc (Debian 4.7.2-5) 4.7.2 [..]. Found java in: /usr/bin/java ECCE requires java 1.5.x or 1.6.x This version: java version "1.7.0_25" Hit return if this java is OK... Found javac in: /usr/bin/javac ECCE requires javac to be the same version as java above This version: javac 1.7.0_25 [..] Found xterm in: /usr/bin/xterm Hit return if xterm was found... The /home/verahill/tmp/ecce/ecce-v7.0/scripts/sysdir script identifies the build platform directory as: Because this value is no platform-specific parent directory will be created for ECCE executables, libraries, etc. This works fine unless your site needs support for multiple platforms. Finished checking prerequisites for building ECCE. Do you want to skip these checks for future build_ecce invocations (y/n)? Y

If you're having issues with e.g. mismatching java and javac versions, use e.g.
sudo update-alternatives --config javac 
to correct it.

If you hit Y at the last question, when you re-run ./build_ecce you'll then start building:
Xerces built
Mesa OpenGL built
wxWidgets built
running build_ext wxPython built
Apache HTTP server built
Copying JMS server distribution jms_server.tar.bz2 Making server tar file ecce_server.tar Copying WebHelp tar file eccewebhelp.tar.bz2 Making combined tar file ecce.v7.0.tar Copying NWChem distribution Concatenating install script and combined tar file ecce.v7.0.tar create_ecce_bin finished ECCE built and distribution created in /home/verahill/tmp/ecce-v7.0
You can now install ~/tmp/ecce-v7.0/install_ecce.v7.0.csh as shown in this post: http://verahill.blogspot.com.au/2013/08/487-version-70-of-ecce-out-now.html


  1. Hi, I tried this and all went well until the very last step:

    ERROR: Missing executables in /home/mem/tmp/ecce-v7.0:

    What can be done?

    1. Good news -- I've worked it out. Have a look at post 611