Source code:
@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.9')
import org.openscience.cdk.io.IChemObjectWriter;
import org.openscience.cdk.io.program.GaussianInputWriter;
import org.openscience.cdk.io.setting.IOSetting;
IChemObjectWriter writer = new GaussianInputWriter();
for (IOSetting setting : writer.getIOSettings()) {
println "[" + setting.getName() + "]"
println "Option: " + setting.getQuestion()
println "Current value: " + setting.getSetting()
}
Output:
[OpenShell]
Option: Should the calculation be open shell?
Current value: false
[Comment]
Option: What comment should be put in the file?
Current value: Created with CDK (http://cdk.sf.net/)
[Memory]
Option: How much memory do you want to use?
Current value: unset
[Command]
Option: What kind of job do you want to perform?
Current value: energy calculation
[ProcessorCount]
Option: How many processors should be used by Gaussian?
Current value: 1