mod cmmdepost Orca

Aditya Wibawa Sakti 2 years ago
parent 970982e36a
commit d2410c6c7d
  1. 4
      bin/cmmdepost.py
  2. 4
      cmmde_gui/gui.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":

@ -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
)

Loading…
Cancel
Save