#!/usr/bin/env python3 # pylint: disable=missing-function-docstring from __future__ import print_function import panel as pn from panel_chemistry.widgets import JSMEEditor from panel.interact import interact import os import sys from panel_chemistry.pane import NGLViewer from panel_chemistry.pane.ngl_viewer import EXTENSIONS import py3Dmol from panel_chemistry.pane import Py3DMol import subprocess import uuid # from iodata import IOData # def test_can_construct(): # JSMEEditor() def cmmde_gui(): geom = '' pn.extension("jsme", sizing_mode="stretch_width") editor = JSMEEditor(value = " ",height=500,format="smiles",subscriptions=['smiles']) # Name your molecule Molecule_input = pn.widgets.TextInput(name="Molecule name") id_input = pn.widgets.TextInput(name="Input your name") charge = pn.widgets.TextInput(name="Charge",value="0") mult = pn.widgets.TextInput(name="Spin multiplicity",value="1") workdir = os.getenv("HOME") + "/" + "scr" # Terminal widget TextArea= pn.widgets.TextAreaInput(value = "Computational Molecular and Material Design Environment\n Authors:\n Universitas Pertamina\n Institut Teknologi Sumatera\n Institut Teknologi Bandung\n Masyarakat Komputasi Indonesia\n\nSupported by:\n Konsorsium Pengembangan Sains Komputasi\n", height = 500, disabled=True ) # CMMDE software options software_main = pn.widgets.Select(name="Software selections",value='Orca',options=['Orca','XTB','Dcdftbmd','Quantum Espresso','GROMACS']) software = {'Orca':'orca','GROMACS':'gromacs','Dcdftbmd':'dcdftb','Quantum Espresso':'qe','XTB':'xtb'} # Orca card job_orca = pn.widgets.Select(name="Job selections",value=['Single point calculation'],options=['Single point calculation','Geometry optimization','Frequency calculation','TS optimizer','Nudged elastic band']) job_orca_dict = {'Single point calculation':'sp','Geometry optimization':'opt','Frequency calculation':'freq','TS optimizer':'ts','Nudged elastic band':'neb'} 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','octanol','octanol(wet)','phenol','toluene','THF']) run_orca_btn = pn.widgets.Button(name="Run Orca!",button_type='primary') def run_orca(event): # RunMessage.value = " " # terminal.clear() # unik = str(uuid.uuid4().hex) Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value os.chdir(Folder) job_list = [job[i] for i in job_orca.value] jobs = ",".join(job_list) if editor.value == "": FileInput.save("geom.xyz") geom = "geom.xyz" else: geom = editor.value TextArea.value = TextArea.value + "\n" + "Mempersiapkan Struktur 3 Dimensi!" cmd = subprocess.run(["cmmde.py","-i","{}".format(geom),"-s","orca","-j","{}".format(jobs),"-m","{}".format(method[method_orca.value]),"-c","{}".format(charge.value),"-mult","{}".format(mult.value)],capture_output=True,text=True) #terminal.subprocess.run("cmmde.py","-i{}".format(editor.value),"-s{}".format(software[software_main.value]), "-j{}".format(jobs), "-m{}".format(method[method_btn.value])) TextArea.value = TextArea.value + "\n" + "Perhitungan anda telah tersubmit!" # RunMessage = pn.widgets.StaticText() run_orca_btn.on_click(run_orca) # CMMDE job options job_main = pn.widgets.Select(name="Job selections",value='Single point calculation',options=['Single point calculation','Geometry optimization','Frequency calculation']) job = {'Single point calculation':'sp','Geometry optimization':'opt','Frequency calculation':'freq'} # CMMDE method options method_btn = pn.widgets.Select(name="Method selections",value='GFN2-xTB',options=['GFN2-xTB','GFN1-xTB','B3LYP/def2-svp','M06/def2-svp','DFTB2','DFTB2-gammah','DFTB3','DFTB3-diag']) method = {'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'} # File input (if you don't want to draw the structure) FileInput = pn.widgets.FileInput(title='Input structure',accept='.xyz,.vasp,.pdb') # def fileinput(event): # if FileInput.value is not None: # FileInput.save("geom.xyz") # FileInput.param.watch(fileinput,'value') # CMMDE running button Run_btn = pn.widgets.Button(name="Run CMMDE!",button_type='primary') # RunMessage = pn.widgets.StaticText() def run(event): # RunMessage.value = " " # terminal.clear() # unik = str(uuid.uuid4().hex) # job_list = [job[i] for i in job_main.value] # jobs = ",".join(job_list) Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + "/" + job[job_main.value] if not os.path.exists(Folder): os.makedirs(Folder) if os.path.exists("{}/geom.smi".format(Folder)): os.system("rm {}/geom.smi".format(Folder)) os.chdir(Folder) if editor.value == "": FileInput.save("geom.xyz") geom = "geom.xyz" else: geom = editor.value TextArea.value = TextArea.value + "\n" + "Mempersiapkan Struktur 3 Dimensi!" list_commands = ["cmmde.py","-i","{}".format(geom),"-s","{}".format(software[software_main.value]),"-j","{}".format(job[job_main.value]),"-m","{}".format(method[method_btn.value]),"-c","{}".format(charge.value),"-mult","{}".format(mult.value)] if dispersion_cor.value != 'None': new_commands = ["-disp","{}".format(dispersion_cor.value)] for i in new_commands: list_commands.append(i) if solvent.value != 'None': new_commands = ["-solvent","{}".format(solvent.value)] for i in new_commands: list_commands.append(i) cmd = subprocess.run(list_commands,capture_output=True,text=True) #terminal.subprocess.run("cmmde.py","-i{}".format(editor.value),"-s{}".format(software[software_main.value]), "-j{}".format(jobs), "-m{}".format(method[method_btn.value])) TextArea.value = TextArea.value + "\n" + "Perhitungan anda telah tersubmit!" # RunMessage.value = "Perhitungan telah tersubmit!" download_opt = pn.widgets.FileDownload(file="cmmd.xyz",filename="optimized.xyz") Run_btn.on_click(run) # Check directory button checkdir_btn = pn.widgets.Button(name="Generate work directory",type="primary") TextWarning = pn.widgets.StaticText() def checkdir(event): Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value isExist = os.path.exists(Folder) TextWarning.value = "" if isExist: TextWarning.value = "Directory exists! Change the molecule name!" else: os.makedirs(Folder) TextWarning.value = "Successfully create the directory!" checkdir_btn.on_click(checkdir) # Post calculations post_calc = {'Frequency calculation':'freq', 'Radial distribution function':'rdf','Mean Square Displacement':'msd','Time-dependent calculation':'td','Thermochemistry calculation':'thermo','Optimized energy':'opt','IR plot':'ir'} post_btn = pn.widgets.Select(name="Job Selection",value='Frequency calculation', options=['Frequency calculation','Radial distribution function', 'Mean Square Displacement','Time-dependent calculation','Thermochemistry calculation','Optimized energy','IR plot']) # Post Calculation CMMDE software options post_software_main = pn.widgets.Select(name="Software selections for post calculations",value='Orca',options=['Orca','Dcdftbmd','Quantum Espresso']) post_software = {'Orca':'orca','Dcdftbmd':'dcdftb','Quantum Espresso':'qe'} # Post CMMDE method options post_method_btn = pn.widgets.Select(name="Method selections for post calculations",value='GFN2-xTB',options=['GFN2-xTB','GFN1-xTB','DFTB2','DFTB2-gammah','DFTB3','DFTB3-diag','B3LYP/def2-svp']) post_method = {'GFN2-xTB':'XTB2', 'GFN1-xTB':'XTB1','DFTB2':'DFTB2','DFTB2-gammah':'DFTB2_gammah','DFTB3':'DFTB3','DFTB3-diag':'DFTB3-diag','B3LYP/def2-svp':'B3LYP def2-svp'} def post_calculation(event): Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value # terminal.clear() if post_calc[post_btn.value] == 'thermo' and post_software[post_software_main.value] == 'orca': # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value # os.chdir(Folder) Post_folder = Folder + "/" + post_calc[post_btn.value] if not os.path.exists(Post_folder): os.makedirs(Post_folder) os.chdir(Post_folder) os.system("cp {}/freq/cmmd.out .".format(Folder)) cmd = subprocess.run(["cmmdepost.py","-j","{}".format(post_calc[post_btn.value]),"-s","{}".format(post_software[post_software_main.value])],capture_output=True,text=True) TextArea.value = TextArea.value + "\n" + cmd.stdout elif post_calc[post_btn.value] == 'ir' and post_software[post_software_main.value] == 'orca': # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value # os.chdir(Folder) Post_folder = Folder + "/" + post_calc[post_btn.value] if not os.path.exists(Post_folder): os.makedirs(Post_folder) os.chdir(Post_folder) os.system("cp {}/freq/cmmd.out .".format(Folder)) cmd = subprocess.run(["cmmdepost.py","-j","{}".format(post_calc[post_btn.value]),"-s","{}".format(post_software[post_software_main.value])]) TextArea.value = TextArea.value + "\n" + "Plot spektrum IR berhasil dilakukan" # terminal.subprocess.run("cmmdepost.py","-j{}".format(post_calc[post_btn.value]),"-s{}".format(post_software[post_software_main.value])) elif post_calc[post_btn.value] == 'opt' and post_software[post_software_main.value] == 'orca': # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value # os.chdir(Folder) os.chdir(Folder) cmd = subprocess.run(["cmmdepost.py","-j","{}".format(post_calc[post_btn.value]),"-s","{}".format(post_software[post_software_main.value]),"-m","{}".format(post_method[post_method_btn.value])],capture_output=True,text=True) TextArea.value = TextArea.value + "\n" + cmd.stdout else: # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value # os.chdir(Folder) Post_folder = Folder + "/" + post_calc[post_btn.value] if not os.path.exists(Post_folder): os.makedirs(Post_folder) os.chdir(Post_folder) list_commands = ["cmmde.py","-i","{}/cmmd.xyz".format(Folder+"/"+job[job_main.value]),"-s","{}".format(post_software[post_software_main.value]),"-j","{}".format(post_calc[post_btn.value]),"-m","{}".format(post_method[post_method_btn.value])] if dispersion_cor.value != 'None': new_commands = ["-disp","{}".format(dispersion_cor.value)] for i in new_commands: list_commands.append(i) if solvent.value != 'None': new_commands = ["-solvent","{}".format(solvent.value)] for i in new_commands: list_commands.append(i) cmd = subprocess.run(list_commands,capture_output=True,text=True) # terminal.subprocess.run("cmmde.py","-i{}".format("../cmmd.xyz"),"-s{}".format(post_software[post_software_main.value]), "-j{}".format(post_calc[post_btn.value]), "-m{}".format(post_method[post_method_btn.value])) TextArea.value = TextArea.value + "\n" + cmd.stdout runpost_btn = pn.widgets.Button(name="Run post calculation!",button_type='primary') runpost_btn.on_click(post_calculation) # Check the queue progress def progress(event): # terminal.clear() # terminal.subprocess.run("squeue") cmd = subprocess.run(["squeue"],capture_output=True,text=True) TextArea.value = TextArea.value + "\n" + cmd.stdout Progress_btn = pn.widgets.Button(name="Check queue",button_type='primary') Progress_btn.on_click(progress) # Check the calculation progress def calc_progress(event): Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + "/" + job[job_main.value] os.chdir(Folder) cmd = subprocess.run(["tail", "-n", "10", "cmmd.out"],capture_output=True,text=True) TextArea.value = TextArea.value + "\n" + cmd.stdout Checkcalc_btn_main = pn.widgets.Button(name="Check calculation",button_type='primary') Checkcalc_btn_main.on_click(calc_progress) def calc_progress_post(event): Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + "/" + post_calc[post_btn.value] os.chdir(Folder) cmd = subprocess.run(["tail", "-n", "10", "cmmd.out"],capture_output=True,text=True) TextArea.value = TextArea.value + "\n" + cmd.stdout Checkcalc_btn_post = pn.widgets.Button(name="Check post-calculation",button_type='primary') Checkcalc_btn_post.on_click(calc_progress_post) # Slab Builder hkl_input = pn.widgets.TextInput(name="Miller index (hkl)",placeholder="Example: 100") size_input = pn.widgets.TextInput(name="Dimension",placeholder="Example: 2x2") layer_input = pn.widgets.TextInput(name="Layer",placeholder="Example: 2") slabbuilder_btn = pn.widgets.Button(name="Build it!",button_type="primary") Material_input = pn.widgets.TextInput(name="Material name") Material_upload = pn.widgets.FileInput(title='Input structure') # def materialinput(event): # if Material_upload.value is not None: # Material_upload.save("POSCAR") # Material_upload.param.watch(materialinput,'value') # Generate material folder button materialdir_btn = pn.widgets.Button(name="Generate work directory",type="primary") # # Download Button 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_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_raw = pn.widgets.FileDownload(file="optimized.dat",filename="optimized.dat") def materialgen(event): Folder = workdir + "/" + id_input.value + "/" + Material_input.value isExist = os.path.exists(Folder) TextWarning.value = "" if isExist: TextWarning.value = "Directory exists! Change the material name!" else: os.makedirs(Folder) TextWarning.value = "Successfully create the directory!" materialdir_btn.on_click(materialgen) def slab_builder(event): Folder = workdir + "/" + id_input.value + "/" + Material_input.value os.chdir(Folder) Material_upload.save("POSCAR") # os.system("mv geom.xyz POSCAR") hkl = hkl_input.value size = size_input.value layer = layer_input.value cmd = subprocess.run(["cmmdepre.py","-j","surface","-hkl","{}".format(hkl),"-s","{}".format(size),"-n","{}".format(layer),"-i","POSCAR"]) os.system("mv slab_{}.xyz cmmd.xyz".format(hkl)) os.system("mv slab_{}.vasp slab.vasp".format(hkl)) cmd = subprocess.run(["echo","({})-surface construction done!".format(hkl)],capture_output=True,text=True) TextArea.value = TextArea.value + "\n" + cmd.stdout # xyzview = py3Dmol.view() # with open('slab_{}.xyz'.format(hkl),'r') as f: # xyz = f.read() # xyzview.addModel(xyz,'xyz') # xyzview.setStyle('stick') # xyzviewer.object = xyzview slabbuilder_btn.on_click(slab_builder) # Solution Builder filename_solute = pn.widgets.TextInput(title="Solute name") filename_solvent = pn.widgets.TextInput(title="Solvent name") solute_upload = pn.widgets.FileInput(accept=".xyz",multiple=True) solvent_upload = pn.widgets.FileInput(accept=".xyz") def SolutionBuilder(event): solute = filename_solute.value.split(",") for i in solute: solute_folder = workdir + "/" + id_input.value + "/" + "{}".format(i) os.makedirs(i) os.chdir(i) solute_upload.save(solute_upload.filename) solvent = filename_solvent.value solvent_folder = workdir + "/" + id_input.value + "/" + solvent os.chdir("../{}".format(solvent_folder)) solvent_upload.save(solvent_upload.filename) os.chdir("../") cmd = subprocess.run(["cmmde.py","-s","gromacs","-mt","{}".format(solute_folder)]) solvent = filename_solvent.value solvent_upload.save(solvent_upload.filename) # Visualize the results xyzview = py3Dmol.view() xyzviewer = Py3DMol(xyzview, height=400, sizing_mode="stretch_width",name="CMMDE viewer") def visualize(event): xyzview = py3Dmol.view() if Material_input.value == "": Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + "/" + job[job_main.value] else: Folder = workdir + "/" + id_input.value + "/" + Material_input.value os.chdir(Folder) with open('cmmd.xyz','r') as f: xyz = f.read() xyzview.addModel(xyz,'xyz') xyzview.setStyle({'stick':{},'sphere':{'scale':.30}},viewer=(0,0)) xyzview.zoomTo() xyzviewer.object = xyzview visual_btn = pn.widgets.Button(name="Visualize!", button_type='primary') visual_btn.on_click(visualize) def set_background(color='0xeeeeee'): xyzview.setBackgroundColor(color) xyzviewer.param.trigger("object") set_background("#e6f6ff") accent = "#0072B5" # background = pn.widgets.ColorPicker(value="#e6f6ff", name="Background") # pn.bind(set_background, color=background, watch=True) # def set_style(style="stick"): # xyzview.setStyle({style: {}}) # xyzview.zoomTo() # xyzviewer.param.trigger("object") # set_style("stick") # style=pn.widgets.RadioButtonGroup(value="stick", options=["stick", "sphere"], name="Style", button_type="success") # set_style=pn.bind(set_style, style=style, watch=True) #### Wrap them all together ########## return pn.template.MaterialTemplate( sidebar_width=410, site="Computational Molecular and Material Design Environment", title="CMMDE", 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_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 ) if __name__.startswith("bokeh"): cmmde_gui().servable()