Chimie Théorique » QMX

# do some tests here before we import

# Right version of Scientific?

from ase.test import NotAvailable

import string, os

try:

    import Scientific

    version = string.split(Scientific.__version__,".")

    print 'Found ScientifPython version: ',Scientific.__version__

    if map(int,version) < [2,8]:

        print 'ScientificPython 2.8 or greater required for numpy support in NetCDF'

        raise NotAvailable('ScientificPython version 2.8 or greater is required')

except:

    print "No Scientific python found. Check your PYTHONPATH"

    raise NotAvailable('ScientificPython version 2.8 or greater is required')

if not (os.system('which dacapo.run') == 0):

    print "No Dacapo Fortran executable (dacapo.run) found. Check your path settings."

    raise NotAvailable('dacapo.run is not installed on this machine or not in the path')

# Now Scientific 2.8 and dacapo.run should both be available

from ase import Atoms, Atom

from ase.calculators.jacapo import Jacapo

atoms = Atoms([Atom('H',[0,0,0])],

            cell=(2,2,2))

calc = Jacapo('Jacapo-test.nc',

              pw=200,

              nbands=2,

              kpts=(1,1,1),

              spinpol=False,

              dipole=False,

              symmetry=False,

              ft=0.01)

atoms.set_calculator(calc)

print atoms.get_potential_energy()

os.system('rm -f Jacapo-test.nc Jacapo-test.txt')