def potcar_spec(filename, return_hashes=False):
"""
Returns a dictionary specifying the pseudopotentials contained in a POTCAR file.
Args:
filename (str): The name of the POTCAR file to process.
return_hash (bool): If True the return dictionary values will be the md5 hashes of
the component pseudopotential files.
Returns:
(Dict): A dictionary of pseudopotential filename: dataset pairs, e.g.
{'Fe_pv': 'PBE_54', 'O', 'PBE_54'}
"""
p_spec = {}
with open(filename, 'r') as f:
potcars = re.split('(End of Dataset\n)', f.read())
potcar_md5sums = [
md5sum(''.join(pair)) for pair in zip(potcars[::2], potcars[1:-1:2])
]
for this_md5sum in potcar_md5sums:
for ps in potcar_sets:
for p, p_md5sum in potcar_md5sum_data[ps].items():
if this_md5sum == p_md5sum:
if return_hashes:
p_spec[p] = this_md5sum
else:
p_spec[p] = ps
if len(p_spec) != len(potcar_md5sums):
raise ValueError(
'One or more POTCARs did not have matching md5 hashes')
return p_spec
def potcar_spec( filename ):
"""
Returns a dictionary specifying the pseudopotentials contained in a POTCAR file.
Args:
filename (Str): The name of the POTCAR file to process.
Returns:
(Dict): A dictionary of pseudopotential filename: dataset pairs, e.g.
{ 'Fe_pv': 'PBE_54', 'O', 'PBE_54' }
"""
p_spec = {}
with open( filename, 'r' ) as f:
potcars = re.split('(End of Dataset\n)', f.read() )
potcar_md5sums = [ md5sum( ''.join( pair ) ) for pair in zip( potcars[::2], potcars[1:-1:2] ) ]
for this_md5sum in potcar_md5sums:
for ps in potcar_sets:
for p, p_md5sum in potcar_md5sum_data[ ps ].items():
if this_md5sum == p_md5sum:
p_spec[ p ] = ps
if len( p_spec ) != len( potcar_md5sums ):
raise ValueError( 'One or more POTCARs did not have matching md5 hashes' )
return p_spec
def test_md5sum( self ):
string = 'abcdefg'
h = hashlib.new( 'md5' )
h.update( string.encode( 'utf-8' ) )
self.assertEqual( md5sum( string ), h.hexdigest() )
def test_md5sum(self):
string = 'abcdefg'
h = hashlib.new('md5')
h.update(string.encode('utf-8'))
self.assertEqual(md5sum(string), h.hexdigest())