Computer batch file processing

Computer hardware/software Process electronic batch files through a computer system. 

In batch processes, these search formulations are keypunched on to cards and read into the computer. An editing process checks the validity of the terms against a dictionary the search process then retrieves a list of relevant references from the inverted file and finally a print program retrieves these references and prints them out in intelligible form. 

A majority of the modules requires certain input parameters, which have to be defined in a user-written configuration file, and is read by the main python module main.py. The configuration file specifies all class objects, modules, and submodules that are desired for optimization process. It also contains important preferences concerning the system (e.g., inpul/output paths, number of computer cores, batch system), the optimization (e.g., algorithm, step length control, stopping criterion, initial parameters, constraints), and the optimization problem (e.g., objective functions, the loss function s target values). When molecular simulations are performed, all desired properties and parameters of the thermodynamic system have to be defined (e.g., ensemble, temperatures, pressures, physical properties to be fitted, number of molecules, box size, number of MD/MC steps, time step). Hence, the file is divided into three blocks. If more than one substance is considered in the optimization, one block for each substance has to be indicated. 

---