From d2410c6c7d5a1d905e9273d91a892ceed76030b5 Mon Sep 17 00:00:00 2001 From: Aditya Wibawa Sakti Date: Tue, 16 Aug 2022 01:22:12 +0700 Subject: [PATCH] mod cmmdepost Orca --- bin/cmmdepost.py | 4 ++-- cmmde_gui/gui.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/bin/cmmdepost.py b/bin/cmmdepost.py index 4866f62..20f4626 100755 --- a/bin/cmmdepost.py +++ b/bin/cmmdepost.py @@ -111,9 +111,9 @@ if opt.job == 'opt' and opt.software == 'orca': if "Current gradient" in line: arr = line.split() Gradient.append(float(arr[4])) - if "TOTAL ENERGY" in line: + if "FINAL SINGLE POINT ENERGY" in line: arr = line.split() - TotalEnergy.append(float(arr[3])) + TotalEnergy.append(float(arr[4])) Optstep = range(0,len(Energy)) print("Total energi elektronik = {} Hartree = {} kJ/mol".format(TotalEnergy[-1],TotalEnergy[-1]*Ha2kj)) if method != "XTB1" and method != "xtb1" and method != "XTB2" and method != "xtb2" and method != "XTB" and method != "xtb": diff --git a/cmmde_gui/gui.py b/cmmde_gui/gui.py index f90226d..1c7f342 100755 --- a/cmmde_gui/gui.py +++ b/cmmde_gui/gui.py @@ -163,7 +163,7 @@ def cmmde_gui(): # # Download Button download_xyz = pn.widgets.FileDownload(file="cmmd.xyz",filename="cmmd.xyz") download_slab = pn.widgets.FileDownload(file="slab.vasp",filename="slab.vasp") - + download_spectrum = pn.widgets.FileDownload(file="IR.pdf",filename="IR.pdf") # Slab Builder hkl_input = pn.widgets.TextInput(name="Miller index (hkl)",placeholder="Example: 100") @@ -292,7 +292,7 @@ def cmmde_gui(): site="CMMDE-GUI", title="CMMDE Editor", main=[TextArea, editor, xyzviewer], - sidebar=[pn.Card(id_input,title="User Information",collapsed=True),pn.Card(Molecule_input,charge,mult,checkdir_btn,TextWarning,pn.Card(FileInput,title="Upload molecule",collapsed=True),title="Molecule Information",collapsed=True),pn.Card(Material_input, materialdir_btn,TextWarning, pn.Card(Material_upload,title="Unit cell",collapsed=True),hkl_input,size_input,layer_input,pn.Row(slabbuilder_btn,visual_btn),pn.Row(download_xyz,download_slab),title="Surface Builder",collapsed=True),pn.Card(software_btn,job_btn,method_btn,pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="Main Calculation",collapsed=True),pn.Card(post_software_btn,post_btn,post_method_btn,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="Post-Calculation",collapsed=True)], + sidebar=[pn.Card(id_input,title="User Information",collapsed=True),pn.Card(Molecule_input,charge,mult,checkdir_btn,TextWarning,pn.Card(FileInput,title="Upload molecule",collapsed=True),title="Molecule Information",collapsed=True),pn.Card(Material_input, materialdir_btn,TextWarning, pn.Card(Material_upload,title="Unit cell",collapsed=True),hkl_input,size_input,layer_input,pn.Row(slabbuilder_btn,visual_btn),pn.Row(download_xyz,download_slab),title="Surface Builder",collapsed=True),pn.Card(software_btn,job_btn,method_btn,pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),download_xyz,title="Main Calculation",collapsed=True),pn.Card(post_software_btn,post_btn,post_method_btn,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),download_spectrum,title="Post-Calculation",collapsed=True)], header_background=accent, accent_base_color=accent )