Some output needs to be saved to file, for example energies. The trajectory also needs to be save to file every n steps to spare the computer from having to memorise huge amounts of data.
Also an option to specify a custom name for the outputed trajectory file.
Create some kind of output handler to structure the code.
Some output needs to be saved to file, for example energies. The trajectory also needs to be save to file every n steps to spare the computer from having to memorise huge amounts of data.
Also an option to specify a custom name for the outputed trajectory file.
Create some kind of output handler to structure the code.