From 5ffd38af1a1c5a85d058e657e9b15567fc170986 Mon Sep 17 00:00:00 2001 From: Sarah Khanniche Date: Thu, 21 Nov 2019 14:40:53 -0500 Subject: [PATCH] Added Iodine as element in Chemkin input file --- rmgpy/chemkin.pyx | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/chemkin.pyx b/rmgpy/chemkin.pyx index ebc0768c47..d48c56d061 100644 --- a/rmgpy/chemkin.pyx +++ b/rmgpy/chemkin.pyx @@ -2336,7 +2336,7 @@ def write_elements_section(f): s = 'ELEMENTS\n' # map of isotope elements with chemkin-compatible element representation: - elements = ('H', ('H', 2), ('H', 3), 'C', ('C', 13), 'O', ('O', 18), 'N', 'Ne', 'Ar', 'He', 'Si', 'S', 'Cl') + elements = ('H', ('H', 2), ('H', 3), 'C', ('C', 13), 'O', ('O', 18), 'N', 'Ne', 'Ar', 'He', 'Si', 'S', 'Cl', 'I') for el in elements: if isinstance(el, tuple): symbol, isotope = el