Generating COF structures

To create a specific COF, such as T3_BENZ_NH2_OH-L2_BENZ_CHO_H-HCB_A-AA:

import pycofbuilder as pcb

cof = pcb.Framework('T3_BENZ_CHO_OH-L2_BENZ_NH2_H-HCB_A-AA')
cof.save(fmt='cif', supercell = [1, 1, 2], save_dir = '.')

You should see an output such as:

T3_BENZ_NH2_OH-L2_BENZ_CHO_H_H-HCB_A-AA                       hexagonal   P    P6/m # 175    12 sym. op.

A .cif file (the default save format is CIF, but it can be easily changed by setting other value on the fmt option) will be created in the out folder. The code will print out some information about the structure created. You can turn off this information output by setting the silente option to True:

cof = pcb.Framework('T3_BENZ_CHO_OH-L2_BENZ_NH2_H-HCB_A-AA', silent = True)

Currently, it is possible to select the following formats:

cif
xsf
pdb
cjson
vasp
turbomole
pqr
qe
gjf
xyz

For more details see Output formats supported by pyCOFBuilder.

Besides, the variable cof now is a Framework object. This object has some attributes that can be accessed:

cof.name
'T3_BENZ_NH2_OH-L2_BENZ_CHO_H-HCB_A-AA'
cof.smiles
'(N)C1=C(O)C((N))=C(O)C((N))=C1O.(C([H])=O)C1=C([H])C([H])=C((C([H])=O))C([H])=C1[H]'
cof.lattice
array([[ 22.49540055,   0.        ,   0.        ],
       [-11.24770028,  19.48158835,   0.        ],
       [  0.        ,   0.        ,   3.6       ]])
cof.n_atoms
72
cof.space_group
'P6/m'