28 June 2017

639. ECCE is under active development again!

The Extensible Computational Chemistry Environment package (ECCE) by EMSL/PNNL has been forked and placed on github.

It is now under active development. Several bug fixes have been made, binary packages are being provided, and new features are being added.

All rejoice!

You can find the github repo here: https://github.com/FriendsofECCE/ECCE

There are three main branches, in increasing order of excitement:
* master
This branch has minimal changes from the PNNL code. It's basically in maintenance mode. Nothing exciting to see here.
* stable
Stable, like master, incorporates bug fixes, but also includes a few new features, such as SLURM support. A tiny bit of excitement to be had.
* develop
No holds barred, anything goes, everything's added. Might not suit everyone, but has got tons of fixes and features added, such as explicit g09 support and added selection options in the GUI.

14 June 2017

638. ECCE on Centos 7

I use the minimal centos 7 iso from http://isoredirect.centos.org/centos/7/isos/x86_64/CentOS-7-x86_64-Minimal-1611.iso

It was pretty straightforward otherwise:

yum install vim csh gcc gcc-c++ gcc-gfortran java-1.7.0-openjdk-devel python-devel ant gtk2-devel libjpeg-turbo-devel libtool ImageMagick libXt-devel xterm mesa-libGLU-devel kernel-devel perl-Digest-Perl-MD5 perl-Digest-MD5 bzip2 perl-Env
mkdir ~/tmp
cd ~/tmp
Download ecce from http://ecce.pnl.gov/using/download.shtml into ~/tmp 
tar xvf ecce-v7.0-src.tar.bz2
cd ecce-v7.0/
export ECCE_HOME=`pwd`
cd build/
./build_ecce|tee xerxes.log
./build_ecce|tee mesa.log
./build_ecce|tee wxwidgets.log
./build_ecce|tee wxpython.log
./build_ecce|tee httpd.log
./build_ecce|tee ecce.log

If you want a desktop:
sudo yum -y groups install "GNOME Desktop" 
ECCE asks about netstat as well.

12 June 2017

637. ECCE on Ubuntu 16.04.2

I just tried to build ECCE on Ubuntu LTS 16.04.2 according to http://verahill.blogspot.com/2015/06/611-building-ecce-on-debian-jessie.html and it worked without a hitch. The only things that needed changing were

* from openjdk-7-jdk in debian to openjdk-8-jdk in ubuntu
* src/inv/flclient/flfreetype.c: <ftoutln.h> needed changing to <freetype/ftoutln.h>