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module simpleSim -title "Simulation Setup" -script {
line title -name "Title" {
var jobtitle -label "Job title:" -fmt %S
}
namelist pars -name Parameters {
var type {
-label "Job type:"
-value {"'Single-point calculation'" "'Structural optimization'"}
-widget optionmenu
-default "'Single-point calculation'"
}
var functional {
-label "DFT Functional:"
-value {'PBE' 'RPBE' 'B3LYP' }
-widget optionmenu
-default 'B3LYP'
}
var basis {
-label "Gaussian basis set:"
-value {'STO-3G' '3-21G' '6-21G' '6-311G' '6-311G*'}
-widget optionmenu
-default '6-311G'
}
var natoms -label "natoms" -widget spinint -validate posint -default 1
}
keyword coord ATOMIC_COORDINATES\n
table atoms {
-caption "Enter atomic coorditanes"
-head {"Atomic symbol" X-Coordinate Y-Coordinate Z-Coordinate}
-cols 4
-rows 1
-outfmt "%3s %15.10f %15.10f %15.10f"
}
keyword coord_end END\n
tracevar natoms w {
widgetconfigure atoms -rows [varvalue natoms]
}
}
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