@ -121,13 +121,15 @@ def cmmde_gui():
post_software_btn = pn . widgets . Select ( name = " Software selections for post calculations " , value = ' Orca ' , options = [ ' Orca ' , ' GROMACS ' , ' Dcdftbmd ' , ' Quantum Espresso ' ] )
post_software = { ' Orca ' : ' orca ' , ' GROMACS ' : ' gromacs ' , ' 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 ' ] )
post_method = { ' GFN2-xTB ' : ' XTB2 ' , ' GFN1-xTB ' : ' XTB1 ' , ' DFTB2 ' : ' DFTB2 ' , ' DFTB2-gammah ' : ' DFTB2_gammah ' , ' DFTB3 ' : ' DFTB3 ' , ' DFTB3-diag ' : ' DFTB3-diag ' }
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 ) :
# terminal.clear()
Folder = workdir + " / " + id_input . value + " / " + Molecule_input . value
os . chdir ( Folder )
if post_calc [ post_btn . value ] == ' thermo ' and post_software [ post_software_btn . value ] == ' orca ' :
Folder = workdir + " / " + id_input . value + " / " + Molecule_input . value
os . chdir ( Folder )
# Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value
# os.chdir(Folder)
if not os . path . exists ( post_calc [ post_btn . value ] ) :
os . makedirs ( post_calc [ post_btn . value ] )
os . chdir ( post_calc [ post_btn . value ] )
@ -135,8 +137,8 @@ def cmmde_gui():
cmd = subprocess . run ( [ " cmmdepost.py " , " -j " , " {} " . format ( post_calc [ post_btn . value ] ) , " -s " , " {} " . format ( post_software [ post_software_btn . 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_btn . value ] == ' orca ' :
Folder = workdir + " / " + id_input . value + " / " + Molecule_input . value
os . chdir ( Folder )
# Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value
# os.chdir(Folder)
if not os . path . exists ( post_calc [ post_btn . value ] ) :
os . makedirs ( post_calc [ post_btn . value ] )
os . chdir ( post_calc [ post_btn . value ] )
@ -145,11 +147,13 @@ def cmmde_gui():
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_btn.value]))
elif post_calc [ post_btn . value ] == ' opt ' and post_software [ post_software_btn . value ] == ' orca ' :
# Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value
# os.chdir(Folder)
cmd = subprocess . run ( [ " cmmdepost.py " , " -j " , " {} " . format ( post_calc [ post_btn . value ] ) , " -s " , " {} " . format ( post_software [ post_software_btn . 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 )
# Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value
# os.chdir(Folder)
os . makedirs ( post_calc [ post_btn . value ] )
os . chdir ( post_calc [ post_btn . value ] )
cmd = subprocess . run ( [ " cmmde.py " , " -i " , " {} " . format ( " ../cmmd.xyz " ) , " -s " , " {} " . format ( post_software [ post_software_btn . value ] ) , " -j " , " {} " . format ( post_calc [ post_btn . value ] ) , " -m " , " {} " . format ( post_method [ post_method_btn . value ] ) ] , capture_output = True , text = True )