The fedorov from glotzerlab

fedorov's People

Stargazers

Watchers

fedorov's Issues

add support for 2D system and wallpaper group

Aflow Database triclinic and monoclinic params

It seems that for all the triclinic and monoclinic structures in the aflow database, the angular lattice params are all improperly stored in basis params.

Verified with the following code snippet.

for i,name in crystal_database.AflowPrototype.Aflow_database['id'].iteritems():
    cdbs=crystal_database.AflowPrototype(i,print_info=False)
    keys=set(cdbs.lattice_params.keys())
    if name.startswith('a'): #triclinic
        try:
            assert(keys==set(('a','b','c','alpha','beta','gamma')))
            print('it worked for '+name)
        except:
            keys.update(filter(lambda k:not k[0] in ['x','y','z'],cdbs.basis_params.keys()))
            assert(keys==set(('a','b','c','alpha','beta','gamma')))
    elif name.startswith('m'): #monoclinic
        try:
            assert(keys==set(('a','b','c','beta')))
            print('it worked for '+name)
        except:
            keys.update(filter(lambda k:not k[0] in ['x','y','z'],cdbs.basis_params.keys()))
            assert(keys==set(('a','b','c','beta')))
    elif name.startswith('o'): #orthorhombic
        assert(keys==set(('a','b','c')))
    elif name.startswith('t'): #tetragonal
        assert(keys==set(('a','c')))
    elif name.startswith('hR'): #rhombohedral
        assert(keys==set(('a','alpha')))
    elif name.startswith('h'): #hexagonal
        assert(keys==set(('a','c')))
    elif name.startswith('c'): #cubic
        assert(keys==set(('a')))
    else:
        raise(name+'not start with a Pearson symbol')

All the excepts are necessary and it outputs nothing meaning that no 'a' or 'm' Pearson symbols from the database works.