interface running in the browser, that connects to a running IPython Kernel. In principle, this adds a web interface to every Python program. To understand how amazing this is, just imagine how much it costs to develop a professional web interface for an application, called Notebooks. The only thing you need is the Tornado Web Server .
educational quantum chemical program written in Python with C extensions. It is developed by me and my colleagues in the group of Prof. Bredow at the Mulliken Center for Theoretical Chemistry at the University of Bonn. In the following HowTo it is assumed that AICCM is installed on your system. For download and installation instructions on AICCM please go to the AICCM website.
– If you haven’t already done so, you need to add lib/python to your PYTHONPATH.
To make this permanent, add this line to your .bashrc or .zshrc, depending on the shell you use.
2. Installation of IPython
– Get IPython 0.12
– Install IPython
3. Start IPython with enabled web interface
IPython starts a webbrowser displaying the dash board where all Notebooks are listed.
Click on new Notebook. A new window opens where you can enter your Python code.
4. Running a calculation
A minimal input for AICCM calculating the Hartree-Fock total energy of the Nitrogen molecule is:
molecule = ase.Atoms(‘2N’, [(0., 0., 0.), (0., 0., 1.1)])
calc_AICCM = aiccm.aseinterface.AICCM()
e_molecule = molecule.get_potential_energy()
print ‘Total Energy: %5.2f Hartree’ % e_molecule
Copy and paste this into the shell into the browser. The code is executed by pressing CTRL+ENTER.
If the session is saved it appears in your IPython dashboard after you hit the reload button!
This is awesome! A big thanks to the developers of IPython!