Update .gitignore

.gitignore

@@ -42,3 +42,9 @@ nosetests.xml
 
 *.swp
 
+# Any ipynb checkpoint files
+.ipynb_checkpoints
+.DS_Store
+
+# Docs builds
+docs/_build/

smact/data/oxidation_states_pmg.txt

@@ -0,0 +1,108 @@
+H -1 1
+He
+Li 1
+Be 2
+B -3 -2 -1 1 2 3
+C -4 -3 -2 -1 1 2 3 4
+N -4 -3 -2 -1 1 2 3 4 5
+O -2 -1
+F -1
+Ne
+Na 1
+Mg 2
+Al 2 3
+Si -4 -3 -2 -1 2 3 4
+P -3 -2 -1 1 2 3 4 5 6
+S -2 -1 1 2 3 4 5 6 7
+Cl -1 1 3 5 7
+Ar
+K 1
+Ca 2
+Sc 1 2 3
+Ti 1 2 3 4
+V 2 3 4 5
+Cr 2 3 4 5 6
+Mn 1 2 3 4 5 6 7
+Fe 1 2 3 4 5 6
+Co -1 1 2 3 4
+Ni 1 2 3 4
+Cu 1 2 3 4
+Zn 2 4
+Ga 1 2 3 4
+Ge -4 -2 -1 2 3 4
+As -3 -2 -1 2 3 4 5
+Se -2 -1 1 2 3 4 6
+Br -1 1 3 5 7
+Kr
+Rb 1
+Sr 2
+Y 1 2 3
+Zr 1 2 3 4
+Nb 1 2 3 4 5 7
+Mo 2 3 4 5 6
+Tc
+Ru 1 2 3 4 5 6 7 8
+Rh -1 1 2 3 4 5 6
+Pd 1 2 3 4
+Ag 1 2 3
+Cd 2
+In -1 1 2 3
+Sn -4 2 3 4
+Sb -3 -2 -1 3 4 5
+Te -2 -1 1 2 4 5 6
+I -1 1 3 5 7
+Xe
+Cs 1
+Ba 2
+La 1 2 3 4
+Ce 2 3 4
+Pr 2 3 4
+Nd 2 3 4
+Pm
+Sm 2 3
+Eu 2 3 4
+Gd 1 2 3 4
+Tb 1 2 3 4
+Dy 2 3
+Ho 2 3
+Er 3
+Tm 2 3
+Yb 2 3
+Lu 3
+Hf 2 3 4
+Ta 1 2 3 4 5
+W 2 3 4 5 6
+Re 2 3 4 5 6 7
+Os
+Ir 1 2 3 4 5 6
+Pt
+Au
+Hg 1 2
+Tl -1 1 2 3
+Pb -4 2 4
+Bi -3 1 2 3 5
+Po
+At
+Rn
+Fr
+Ra
+Ac
+Th 2 3 4 6
+Pa
+U 2 3 4 5 6
+Np
+Pu
+Am
+Cm
+Bk
+Cf
+Es
+Fm
+Md
+No
+Lr
+Rf
+Db
+Sg
+Bh
+Hs