1. Calculate total number of electrons for given structure and calculation set:

from siman import header
from siman.inout import smart_structure_read
header.PATH2POTENTIALS = '/ssd2/scientific_projects/vasp_potentials/POT_GGA_PAW_PBE' # usually provided in simanrc.py or project_conf.py
st = smart_structure_read('my/NaCl.cif')
nelectrons = st.get_total_number_electrons(header.varset['static']) # static is the name of the input set used by user

st.nn(1, 4, from_one = 0) # show four closest atoms around atom 1, numbering is from one

st_shifted = st.shift_atoms([0.25,0.25,0.25]) #here reduced coordinates are used

We use Abinit keywords to store information about structure

• name
• natom
• typat
• ntypat
• rprimd
• xred
• xcart
• vel
• znucl
• nznucl
• magmom
• select

To convert from siman to pymatgen:

stpmg = st.convert2pymatgen() # st is siman structure

To convert from pymatgen to siman:

from siman.core.structure import Structure
st = Structure()
st.update_from_pymatgen(stpmg) #stpmg is pymatgen structure