From b179cb1f37e95f80f7e168ae4ec22b5349855855 Mon Sep 17 00:00:00 2001 From: Aditya Wibawa Sakti Date: Wed, 17 Aug 2022 11:08:27 +0700 Subject: [PATCH] mod gui --- cmmde_gui/gui.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmmde_gui/gui.py b/cmmde_gui/gui.py index d35fae6..0b40ff5 100755 --- a/cmmde_gui/gui.py +++ b/cmmde_gui/gui.py @@ -47,7 +47,7 @@ def cmmde_gui(): method_orca = pn.widgets.Select(name="Method selections",value='GFN2-xTB',options=['GFN2-xTB','GFN1-xTB','B3LYP/def2-svp','M06/def2-svp']) method_orca_dict = {'GFN2-xTB':'XTB2', 'GFN1-xTB':'XTB1','DFTB2':'DFTB2','DFTB2-gammah':'DFTB2_gammah','DFTB3':'DFTB3','DFTB3-diag':'DFTB3-diag','B3LYP/def2-svp':'B3LYP def2-svp','M06/def2-svp':'M06 def2-svp'} dispersion_cor = pn.widgets.Select(name="Dispersion corrections",value='None',options=['None','D3','D3BJ','D4']) - solvent = pn.widgets.Select(name='Solvent',value='None',options=['None','water','acetone','acetonitrile','aniline','benzaldehyde','benzene','CH2Cl2','CHCl3','CS2','dioxane','DMF','ethanol','ether','ethylacetate','furane','hexadecane','hexane','ocatnol','octanol(wet)','phenol','toluene','THF']) + solvent = pn.widgets.Select(name='Solvent',value='None',options=['None','water','acetone','acetonitrile','aniline','benzaldehyde','benzene','CH2Cl2','CHCl3','CS2','dioxane','DMF','ethanol','ether','ethylacetate','furane','hexadecane','hexane','octanol','octanol(wet)','phenol','toluene','THF']) run_orca_btn = pn.widgets.Button(name="Run Orca!",button_type='primary') def run_orca(event): # RunMessage.value = " "