LCPQ/EMSL_Basis_Set_Exchange_Local
10
0
Fork 0
mirror of https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local synced 2024-12-22 12:23:39 +01:00
Code Issues Releases Wiki Activity

Merge pull request #6 from TApplencourt/master

Browse Source 
Update gamess.py for python 2.6 format
This commit is contained in:
Anthony Scemama 2015-03-27 23:55:24 +01:00
commit 829678546c
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/parser/gamess_us.py
View File

@ -116,13 +116,13 @@ def handle_l_gamess_us(l_atom_basis):
# one L => S & P # one L => S & P
a = i_l.split() a = i_l.split()
common = "{:>3}".format(a[0]) common = "{0:>3}".format(a[0])
common += "{:>15.7f}".format(float(a[1])) common += "{0:>15.7f}".format(float(a[1]))
tail_s = common + "{:>23.7f}".format(float(a[2])) tail_s = common + "{0:>23.7f}".format(float(a[2]))
body_s.append(tail_s) body_s.append(tail_s)
tail_p = common + "{:>23.7f}".format(float(a[3])) tail_p = common + "{0:>23.7f}".format(float(a[3]))
body_p.append(tail_p) body_p.append(tail_p)
l_line += [l_line_raw[begin].replace("L", "S")] l_line += [l_line_raw[begin].replace("L", "S")]