Hi all, I learn the DFT based the dft-book here:
http://kitchingroup.cheme.cmu.edu/dft-book/dft.html I use anaconda, and installed the ase + pygtk as follows: conda install -c https://conda.anaconda.org/ska pygtk conda install -c https://conda.anaconda.org/jochym python-ase Now, I use iptyon notebook to run the examples given by the above dft-book. Say, for the first example: 3.1.1 From scratch from ase import Atoms, Atom from ase.io import write # define an Atoms object atoms = Atoms([Atom('C',[0., 0.,0.]), Atom('O',[1.1,0.,0.])], cell=(10,10,10)) print 'V = {0:1.0f} Angstrom^3'.format(atoms.get_volume()) write('images/simple-cubic-cell.png', atoms, show_unit_cell=2) For the above example, the last line of the code will failed as follows: --------------------------------------------------------------------------- TypeError Traceback (most recent call last) <ipython-input-10-04feb16ff13e> in <module>() ----> 1 write('images/simple-cubic-cell.png', atoms, show_unit_cell=2) /home/werner/anaconda2/lib/python2.7/site-packages/ase/io/__init__.pyc in write(filename, images, format, **kwargs) 609 raise TypeError('Unknown format: "%s".' % format) 610 --> 611 write(filename, images, **kwargs) 612 613 /home/werner/anaconda2/lib/python2.7/site-packages/ase/io/png.pyc in write_png(filename, atoms, **parameters) 47 else: 48 atoms = atoms[0] ---> 49 PNG(atoms, **parameters).write(filename) /home/werner/anaconda2/lib/python2.7/site-packages/ase/io/eps.pyc in write(self, filename) 137 self.write_header() 138 self.write_body() --> 139 self.write_trailer() 140 141 def write_header(self): /home/werner/anaconda2/lib/python2.7/site-packages/ase/io/png.pyc in write_trailer(self) 37 _png.write_png(renderer._renderer.buffer_rgba(), 38 renderer.width, renderer.height, ---> 39 self.filename, 72) 40 41 TypeError: write_png() takes at most 3 arguments (5 given) Any hints for this issue? Regards -- .: Hongyi Zhao [ hongyi.zhao AT gmail.com ] Free as in Freedom :. -- https://mail.python.org/mailman/listinfo/python-list
