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CMMDE
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mod gui

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Aditya Wibawa Sakti 2 years ago
parent 7f5f956250
commit 59f4a8b40a
1 changed files with 3 additions and 2 deletions
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  1. 5
      cmmde_gui/gui.py

5
cmmde_gui/gui.py
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@ -135,7 +135,7 @@ def cmmde_gui():
# RunMessage.value = "Perhitungan telah tersubmit!" # RunMessage.value = "Perhitungan telah tersubmit!"
download_xyz = pn.widgets.FileDownload(file="cmmd.xyz",filename="optimized.xyz") download_opt = pn.widgets.FileDownload(file="cmmd.xyz",filename="optimized.xyz")
Run_btn.on_click(run) Run_btn.on_click(run)
@ -265,6 +265,7 @@ def cmmde_gui():
# # Download Button # # Download Button
download_slab = pn.widgets.FileDownload(file="slab.vasp",filename="slab.vasp") download_slab = pn.widgets.FileDownload(file="slab.vasp",filename="slab.vasp")
download_slab_xyz = pn.widgets.FileDownload(file="cmmd.xyz",filename="slab.xyz")
download_spec_plot = pn.widgets.FileDownload(file="IR.pdf",filename="IR.pdf") download_spec_plot = pn.widgets.FileDownload(file="IR.pdf",filename="IR.pdf")
download_spec_raw = pn.widgets.FileDownload(file="IR_fit.dat".format(workdir+"/"+id_input.value+"/"+Molecule_input.value+"/"+"ir"),filename="IR_fit.dat") download_spec_raw = pn.widgets.FileDownload(file="IR_fit.dat".format(workdir+"/"+id_input.value+"/"+Molecule_input.value+"/"+"ir"),filename="IR_fit.dat")
download_opt_plot = pn.widgets.FileDownload(file="optimized.pdf",filename="optimized.pdf") download_opt_plot = pn.widgets.FileDownload(file="optimized.pdf",filename="optimized.pdf")
@ -380,7 +381,7 @@ def cmmde_gui():
site="Computational Molecular and Material Design Environment", site="Computational Molecular and Material Design Environment",
title="CMMDE", title="CMMDE",
main=[TextArea, editor, xyzviewer], 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_main,job_main,method_btn, dispersion_cor,solvent, pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn_main,visual_btn),download_xyz,title="Main Calculation",collapsed=True),pn.Card(post_software_main,post_btn,post_method_btn,dispersion_cor,solvent,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn_post),pn.Row(download_spec_raw,download_spec_plot),pn.Row(download_opt_raw,download_opt_plot),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_slab_xyz,download_slab),title="Surface Builder",collapsed=True),pn.Card(software_main,job_main,method_btn, dispersion_cor,solvent, pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn_main,visual_btn),download_opt,title="Main Calculation",collapsed=True),pn.Card(post_software_main,post_btn,post_method_btn,dispersion_cor,solvent,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn_post),pn.Row(download_spec_raw,download_spec_plot),pn.Row(download_opt_raw,download_opt_plot),title="Post-Calculation",collapsed=True)],
header_background=accent, accent_base_color=accent header_background=accent, accent_base_color=accent
) )

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