def parse(self, source=None, world=None):
setup = self.setup
if source is None:
(setup.filename, source) = search_for_file(setup.stdfilename,
world)
if source is None:
print """
You need to set the GPAW_SETUP_PATH environment variable to point to
the directory where the setup files are stored. See
http://wiki.fysik.dtu.dk/gpaw/install/installationguide.html for details."""
raise RuntimeError(
'Could not find %s-setup for "%s".' %
(setup.name + '.' + setup.setupname, setup.symbol))
setup.fingerprint = md5_new(source).hexdigest()
# XXXX There must be a better way!
# We don't want to look at the dtd now. Remove it:
source = re.compile(r'<!DOCTYPE .*?>', re.DOTALL).sub('', source, 1)
xml.sax.parse(StringIO(source), self) # XXX There is a special parse
# function that takes a string
if setup.zero_reference:
setup.e_total = 0.0
setup.e_kinetic = 0.0
setup.e_electrostatic = 0.0
setup.e_xc = 0.0
def parse(self, source=None, world=None):
setup = self.setup
if source is None:
(setup.filename, source) = search_for_file(setup.stdfilename,
world)
if source is None:
print """
You need to set the GPAW_SETUP_PATH environment variable to point to
the directory where the setup files are stored. See
http://wiki.fysik.dtu.dk/gpaw/install/installationguide.html for details."""
raise RuntimeError('Could not find %s-setup for "%s".' %
(setup.name + '.' + setup.setupname,
setup.symbol))
setup.fingerprint = md5_new(source).hexdigest()
# XXXX There must be a better way!
# We don't want to look at the dtd now. Remove it:
source = re.compile(r'<!DOCTYPE .*?>', re.DOTALL).sub('', source, 1)
xml.sax.parse(StringIO(source), self) # XXX There is a special parse
# function that takes a string
if setup.zero_reference:
setup.e_total = 0.0
setup.e_kinetic = 0.0
setup.e_electrostatic = 0.0
setup.e_xc = 0.0
def build(self, xcfunc, lmax, basis, filter=None):
if basis is None:
basis = self.create_basis_functions()
setup = PseudoPotential(self, basis)
setup.fingerprint = md5_new(str(self.hghdata)).hexdigest()
return setup
def build(self, xcfunc, lmax, basis, filter=None):
if basis is None:
basis = self.create_basis_functions()
setup = PseudoPotential(self, basis)
setup.fingerprint = md5_new(str(self.hghdata)).hexdigest()
return setup