This page describes the requirements and procedure to be followed to install the ExTASY package.
Note
Pre-requisites.The following are the minimal requirements to install the ExTASY module.
- python >= 2.7
- virtualenv >= 1.11
- pip >= 1.5
- Password-less ssh login to Stampede and/or Archer machine (help )
The easiest way to install ExTASY is to create virtualenv. This way, ExTASY and its dependencies can easily be installed in user-space without clashing with potentially incompatible system-wide packages.
Tip
If the virtualenv command is not available, try the following set of commands,
wget --no-check-certificate https://pypi.python.org/packages/source/v/virtualenv/virtualenv-1.11.tar.gz tar xzf virtualenv-1.11.tar.gz python virtualenv-1.11/virtualenv.py --system-site-packages $HOME/ExTASY-tools/ source $HOME/ExTASY-tools/bin/activate
Step 1 : Create the virtualenv,
virtualenv $HOME/ExTASY-tools/
If your shell is BASH,
source $HOME/ExTASY-tools/bin/activate
If your shell is CSH,
Setuptools might not get installed with virtualenv and hence using pip would fail. Please look at https://pypi.python.org/pypi/setuptools for installation instructions.
source $HOME/ExTASY-tools/bin/activate.csh
Step 2 : Install ExTASY,
pip install --upgrade git+https://github.com/radical-cybertools/ExTASY.git@extasy_0.1#egg=radical.ensemblemd.extasy
To install the development version (unstable),
pip install --upgrade git+https://github.com/radical-cybertools/ExTASY.git@extasy_0.1#egg=radical.ensemblemd.extasy
pip install --upgrade git+https://github.com/radical-cybertools/radical.ensemblemd.mdkernels.git@master#egg=radical.ensemblemd.mdkernels
Now you should be able to print the installed version of the ExTASY module using,
python -c 'import radical.ensemblemd.extasy as extasy; print extasy.version'
Tip
If your shell is CSH you would need to do,
rehash
This will reset the PATH variable to also point to the packages which were just installed.
Installation is complete !