ScalIT-Scripts

NOTE: THIS INFORMATION IS DEPRECATED, AND NEEDS UPDATING

A Python Scripting sytem to create input files and respective run scripts for running the ScalIT software suite.

The system is built on creating Python classes as data structures to store parameters. Once filled, you can perform a variety of operations on them to facilitate using the ScalIT software suite.

Methods for filling Python Classes

• Fill in the relevant ScalIT variables in molecular parameters file. Running ScriptIT.py with this file as an argument creates a large dictionary of dictionaries, and then calls methods for creating class instances, based on which option you choose from the main menu.

Platforms that have been implemented

• local platform that runs ScalIT
• Robinson HPCC at TTU
• Hrothgar HPCC at TTU
• Lonestar5 HPCC at UT Austin
• Eter HPCC at Initituto Tecnologico de Aeronautica, SP, Brasil

Molecular systems that have been implemented

All triatomics and tetraatomics that are currently implemented in ScalIT can be generated. The only molecular default parameter files that exist are

• triatomic molecules:
  • HO_2
• tetraatomic molecules:
  • Ne_4

Requirements

1. Python 3.2 or greater
2. itertools package
3. posixpath package
4. shlex package

How to run

1. Copy a default molecular parameter file from the "Molecular Defaults" directory
   • give it a specific name based on your main parameters, I use:
     • <molecule name><mass_label><permutation><parity>.py
2. Input molecular variables, host, relevant directories, and convergence parameters to copied file.
   • The top of the file consists of typical parameters that are changed for each ScalIT run, and descriptions are above the variable name.
     • It should be noted that the following parameters are input as lists (in between square brackets), and all permutations of these inputs correspond to a separate ScalIT run.
       • total angular momentum quantum number, J
       • Jacobi coordinate little r
       • Jacobi coordinate Big R
       • angular momentum quantum number associated with little r, j
   • The bottom section corresponds to advanced changes for ScalIT runs, mostly algorithmic changes.
3. run the ScriptIT.py file with your parameter file as an argument.
   • For example:

$> python ScriptIT.py O3_o16o16o16_eveneven.py