Installation and de-installation of ECCE
Graphical user interface: ECCE
- Extensible Computational Chemistry Environment
The code is open-source and available under the
Educational Community License version 2.0 (ECL 2.0).
Installation instructions:
The instructions should work if your ~/.bashrc is a copy of
/vol/cursus/QuantumChemistry/setup/.bashrc
In particular, it is assumed that you have /vol/cursus/QuantumChemistry/bin
in your path. You may check this with
echo $PATH
If the directory is missing, add these lines to your .bashrc
if [ -d /vol/cursus/QuantumChemistry/bin ]; then
export PATH="$PATH:/vol/cursus/QuantumChemistry/bin"
fi
- Run this script to install ecce on /tmp/$USER
ecce3.sh
- Choose 3) Full install
- Choose the defaults for the other questions (just press enter)
- Host name: [hg702PCxx.science.ru.nl]
- Application installation directory: Application installation directory: [/tmp/$USER/ecce-v7.0/apps]
- Server installation directory: [/tmp/$USER/ecce-v7.0/server]
- Are these choices correct (yes/no/quit)? [yes]
- Some instructions are given by the script [!! You MUST perform the following steps in order to use ECCE !!]
These instructions can be ignored, i.e., they will be executed when you enter:
source ~/ecces
Documentation
It is important to clean up after running ECCE. If you skip this
no one else can run ECCE on your PC, not even after a re-boot!
To remove /var/tmp/EcceServer8096/ and its subdirectories, use this command:
\rm -fr /var/tmp/EcceServer8096/
When you start ECCE a server is started. The server will stop after a reboot,
but if you log-off it will keep running. This may prevent someone else
from using ECCE, so make sure to kill the server:
pkill httpd
Alternatively, kill all your processes and log off using:
kill -9 -1
Add another user on your ecce server
This step should not be necessary, but if there is a problem setting a password
follow these steps:
Trouble shooting
- If you get this error message when starting ecce:
javax.jms.JMSException: Could not connect to broker URL:
tcp://hg206pc04.science.ru.nl:8095. Reason: java.net.ConnectException: Connection
refused
try starting the server:
/tmp/$USER/ecce-v7.0/server/ecce-admin/start_ecce_server
- If the gateway does not start with the right user try:
ecce -l $USER
- It is possible to create a new user:
/tmp/$USER//ecce-v7.0/server/ecce-admin/add_ecce_user
- Back to [ Exercise 4 | Quantum Chemistry ]
Last updated: 14-Nov-2014, by Gerrit C. Groenenboom.