From 04aa77cad2a7e4133945bd0c40a589da1ccf8303 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Wed, 29 Jun 2016 15:47:01 +0000 Subject: [PATCH] nexus: update default coord input for gamess git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7005 e5b18d87-469d-4833-9cc0-8cdfa06e9491 --- nexus/library/gamess_input.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/nexus/library/gamess_input.py b/nexus/library/gamess_input.py index 7a0c83285..5491d64c1 100644 --- a/nexus/library/gamess_input.py +++ b/nexus/library/gamess_input.py @@ -1118,7 +1118,9 @@ def generate_any_gamess_input(**kwargs): bss = nexus_noncore.basissets.bases_by_atom(*pskw.bases) else: bss = obj() - gi.contrl.coord = 'cart' + if 'coord' not in gi.contrl: + gi.contrl.coord = 'unique' + #end if #end if for i in range(len(elem)): a = elem[i]