491. Compiling ECCE v7.0 (on debian)

See here for more information about what's new:
http://ecce.pnl.gov/using/releasenotes.shtml

Building ECCE 7.0 is done in the same way as previous versions:
http://verahill.blogspot.com.au/2013/01/325-compiling-ecce-64-on-debian-testing.html

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/
./build_ecce

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:

./build_ecce

Xerces built
./build_ecce

Mesa OpenGL built

./build_ecce

wxWidgets built

./build_ecce

running build_ext
wxPython built

./build_ecce

Apache HTTP server built

./build_ecce

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