Welcome to LITESOPH’s Documentation!

The LITESOPH project is aimed at developing a comprehensive toolkit to launch, monitor, manage and analyze large-scale simulations of photo-induced phenomena in a high-performance computing (HPC) environment. It is designed to serve the needs of computational researchers interested in solar energy conversion applications (photovoltaics, water-splitting catalysts, solar fuels, etc.), optoelectronic materials, photochemistry and photobiology. The toolkit consists of several Python-based layers driven by popular and open-source TDDFT codes like OCTOPUS, GPAW and NWChem.

LITESOPH is the abbreviated form of Layer Integrated Toolkit and Engine for Simulations Of Photo-Induced Phenomena. It is a GUI-based software to perform the ground state DFT and TDDFT calculations using three engines: GPAW, NWChem and Octopus.

Contents

• About LITESOPH
• Engines Interfaced with LITESOPH
• Installation Guide
  • Python
  • Engines
    • GPAW
    • NWchem
    • Octopus
• Getting the source code of LITESOPH
• Configuration
• Example lsconfig file
• Usage
• Features
  • Available Features in LITESOPH
    • Simulations of Photo-Induced Properties using LITESOPH
      • Absorption Spectrum
      • Kohn-Sham Decomposition (KSD)
      • Molecular Orbital (MO) Population
      • LASER Simulation
        • LASER Masking approach to study energy transfer using RT-TDDFT approach
      • References
    • Trajectory Surface Hopping (upcoming)
    • Effects of spin-orbit interactions (upcoming)
    • RT-TDDFT with QM/MM method (upcoming)
    • Normal Mode analysis (upcoming)
  • Independent Tasks Based
    • Ground State
      • Basic
      • Convergence
      • Advanced
    • RT-TDDFT
      • Delta kick Inputs
      • Laser Design tools
      • Laser design
      • Masking
      • Properties
    • Compute Spectrum
    • Post processing and visualization
      • Dipole moment analysis
      • Compute TAS
  • Workflows Based
    • Spectrum
    • Averaged Spectrum
    • KSD
      • Compute KSD
    • Molecular Orbital (MO) Population
      • Compute MO Population
    • Laser-Masking
    • Pump-probe
• User Documentation
  • Starting LITESOPH
  • Create a new Project
  • Create a Workflow
    • New Workflow
    • Clone from an existing Workflow
  • LITESOPH Job Submission, Monitoring and File Management
    • Overview
    • Features and Functionalities
    • Usage
  • LITESOPH Visualization Toolkit
    • Usage
  • Parameters
    • Charge
    • Multiplicity
    • Environment
• Examples
  • TDDFT calculations using GPAW
    • Results for Na8 Chain using GUI for GPAW Engine
      • Spectrum Analysis
      • Transition Contribution Map (TCM)
      • Population Evolution
  • TDDFT calculations using Octopus
    • Input File Description
    • Spectrum Analysis
  • TDDFT calculations using NWChem
    • Input File Description
    • Spectrum Analysis
• Development
  • Development workflow
    • Setting up your local repository
    • Setting up your development environment
      • Conda environment
      • Python venv environment
    • Coding Standards
  • Development topics
    • Adding new engine
      • Description of base-classes
        • The Engine base-classes
          • engine_classname
          • EngineManager
            • EngineManager.get_task()
            • EngineManager.get_default_task_param()
            • EngineManager.get_task_list()
            • EngineManager.get_workflow_list()
            • EngineManager.check_task()
    • Adding new task
      • Description of base-classes
        • The Task base-classes
          • Task
            • Task.create_template()
            • Task.write_input()
            • Task.create_job_script()
            • Task.add_proper_path()
          • TaskTypes
    • Adding new workflow type
      • WorkflowTypes
      • predefined_workflow
  • Code overview
    • Code Architecture
      • LSManager
        • LSManager.new_project()
        • LSManager.open_project()
        • LSManager.read_config()
      • ProjectManager
        • ProjectManager.clone_workflow()
        • ProjectManager.get_workflow_info()
        • ProjectManager.list()
        • ProjectManager.list_available_workflows()
        • ProjectManager.new_workflow()
        • ProjectManager.open_workflow()
        • ProjectManager.remove()
        • ProjectManager.start_workflow()
      • WorkflowManager
        • WorkflowManager.add_block()
        • WorkflowManager.add_dependency()
        • WorkflowManager.add_task()
        • WorkflowManager.check_engine()
        • WorkflowManager.choose_default_engine()
        • WorkflowManager.clone()
        • WorkflowManager.get_engine_task()
        • WorkflowManager.get_task_dependencies()
        • WorkflowManager.get_taskinfo()
        • WorkflowManager.next()
        • WorkflowManager.save()
        • WorkflowManager.set_engine()
      • ProjectInfo
      • WorkflowInfo
      • TaskInfo
    • LITESOPH Job Submission, Monitoring and File Management
      • Features
      • Functionalities
      • Modules, Functions and Working
    • LITESOPH Visualization Toolkit
      • Modules, Functions and Working
    • GUI View Modules
      • Modules under LITESOPH
        • Class View
          • Functionalities
        • Class InputFrame
          • Parameters
          • Functionalities
        • Usage
          • Creating a new GUI frame
          • Updating the existing frames
      • Visual Parameters Modules
        • Functionalities
    • GUI Control Modules
      • Features and Functionalities
      • Modules under LITESOPH
        • Class TaskController
          • Relevant Methods
        • Usage
          • Defining a TaskController
          • Remarks
• Frequently Asked Questions
  • How to enable passwordless SSH?
• Bugs!
• Release Notes
  • V1.1 (Beta)
    • Workflow Mode Enhancements:
    • Task Mode Updates:
    • User Interface and Usability Improvements:
    • Documentation and Support:
    • Future Updates:
• Team Litesoph
  • Investigators
    • Current Developers
    • Past contributors