Free trial
Software for Chemistry & Materials Software for Chemistry & Materials
  • Applications
  • Products
  • Support
  • About us
Search

Table of contents

  • Introduction
    • What is PLAMS
    • What can be done with PLAMS
    • Simple example
    • What PLAMS is not
    • About this documentation
  • Getting started
    • Library contents
    • Installing PLAMS
    • Updating PLAMS
    • Running PLAMS
    • Defaults file
    • The launch script
      • Working folder location
      • Passing variables
      • Importing past jobs
      • Restarting failed script
      • Multiple input scripts
  • Components overview
    • Settings
      • Tree-like structure
      • Dot notation
      • Case sensitivity
      • Global settings
      • API
    • Jobs
      • Preparing a job
        • Contents of job settings
        • Default settings
      • Running a job
        • Name conflicts
        • Prerun and postrun methods
        • Preview mode
      • Job API
      • Single jobs
        • Subclassing SingleJob
      • Multijobs
        • Using MultiJob
    • Results
      • Files in the job folder
      • Synchronization of parallel job executions
        • Examples
      • Cleaning job folder
        • Cleaning for multijobs
      • API
    • Job runners
      • Local job runner
      • Remote job runner
    • Job manager
      • Rerun prevention
      • Pickling
      • Restarting scripts
      • API
    • Public functions
      • Logging
      • Binding decorators
    • Molecule
      • Molecule
        • Atom labeling
      • Atom
      • Bond
      • RDKit interface
      • ASE interface
    • Utilities
      • Periodic Table
      • Units
      • Geometry tools
      • File format conversion tools
    • Trajectories
      • XYZ trajectory files
        • XYZ history files
      • RKF trajectory files
        • RKF history files
      • DCD trajectory files
  • Interfaces
    • Amsterdam Modeling Suite
      • AMS driver and engines
        • Preparing input
        • Preparing runscript
        • Molecule handling
        • AMSJob API
        • AMSResults API
      • AMS worker
        • AMSWorker API
        • AMSWorkerResults API
        • AMSWorkerPool API
      • Analysis tools: Densf, FCF, analysis
      • KF files
      • COSMO-RS
        • Settings
        • Settings with multiple compound
        • ADF and CRSJob
        • COSMO-RS Parameters
        • Data analyses and plotting
        • API
      • ADF (pre-2020 version)
        • Preparing input
        • Preparing runscript
        • API
      • ReaxFF (pre-2019 version)
    • Other programs
      • CP2K
        • Settings
        • Molecule parsing
        • Loading jobs
        • Molecule loading
        • API
      • Crystal
        • Preparing a calculation
        • Molecule parsing
        • Results extraction
        • Example
        • API
      • DFTB+
        • Preparing a calculation
        • Results extraction
        • Example
        • API
      • Dirac
        • Preparing a calculation
        • Results extraction
        • API
      • MOPAC (standalone program)
        • Preparing input
        • API
      • ORCA
        • API
      • RASPA
        • Input
        • Molecule parsing
        • Loading jobs
        • API
  • Examples
    • Examples
      • Helium dimer dissociation curve
      • Geometry optimization of water
      • Many jobs in parallel
      • Benchmark accuracy of basis sets
      • Reaction energies with many different engines
      • Workflow: filtering molecules based on excitation energies
      • Charge transfer integrals with ADF
      • Tuning the range separation
      • Oxidation Potential
    • Pre-made recipes
      • ADF and COSMO-RS workflow
      • ADF fragment job
      • Reorganization Energy
      • NBO with ADF
      • Numerical gradients
      • Numerical Hessian
      • ReaxFF molecule gun
      • Global Minimum Search
      • Vibrational analysis with ASE
        • Example
        • API
  • Cookbook
    • Settings and input
      • Create an input block with an header
      • Create an empty input block
      • Convert an AMS text input into an AMS job
      • Convert an AMS text input into settings object
      • Convert an AMS .run file into an AMS job
      • Specify paths to files in the input
      • Restart from a previous job
    • Molecules
      • Generate a molecule from a SMILES string
      • Load all files in a folder as molecules
      • Counting rings
    • Extracting Results
      • Directly from Functions
        • Examples: Total Energy and Final Structure
        • AMSResults API Functions
      • From the RKF Interface
      • Finding Section/Variable Pairs
        • From Python Directories
        • KFBrowser
      • From molecular dynamics trajectories
        • General MD properties
        • Molecules from trajectories
    • Accessing Old Jobs
      • Binding Native PLAMS Jobs
      • Binding old RKF Files
    • Parallelization
  • Citations
PLAMS
  • Documentation/
  • PLAMS/
  • Components overview

Components overviewΒΆ

This chapter contains description of all components (classes, functions, decorators) that can be used within PLAMS scripts. In each part you can find API specification of a particular component, an explanation of its role in the whole environment and examples of usage.

  • Settings
    • Tree-like structure
    • Dot notation
    • Case sensitivity
    • Global settings
    • API
  • Jobs
    • Preparing a job
      • Contents of job settings
      • Default settings
    • Running a job
      • Name conflicts
      • Prerun and postrun methods
      • Preview mode
    • Job API
    • Single jobs
      • Subclassing SingleJob
    • Multijobs
      • Using MultiJob
  • Results
    • Files in the job folder
    • Synchronization of parallel job executions
      • Examples
    • Cleaning job folder
      • Cleaning for multijobs
    • API
  • Job runners
    • Local job runner
    • Remote job runner
  • Job manager
    • Rerun prevention
    • Pickling
    • Restarting scripts
    • API
  • Public functions
    • Logging
    • Binding decorators
  • Molecule
    • Molecule
      • Atom labeling
    • Atom
    • Bond
    • RDKit interface
    • ASE interface
  • Utilities
    • Periodic Table
    • Units
    • Geometry tools
    • File format conversion tools
  • Trajectories
    • XYZ trajectory files
      • XYZ history files
    • RKF trajectory files
      • RKF history files
    • DCD trajectory files
Next Previous

  • Application Areas

    • Batteries & PVs
    • Bonding Analysis
    • Catalysis
    • Heavy Elements
    • Inorganic Chemistry
    • Life Sciences
    • Materials Science
    • Nanotechnology
    • Oil and Gas
    • Organic Electronics
    • Polymers
    • Spectroscopy
    • Teaching
  • Products

    • AMS Driver
    • ADF
    • BAND
    • COSMO-RS
    • DFTB
    • GUI
    • MLPotential
    • MOPAC
    • PLAMS
    • Quantum ESPRESSO
    • ReaxFF
    • Pricing & Licensing
    • Price Quote
    • Price Calculator
    • Scientific Consulting
    • Resellers
    • License Terms
    • Ordering
  • Support

    • Support Overview
    • Installation
    • Documentation
    • GUI Tutorials
    • Downloads
    • FAQs
    • Discussion List
    • Release Notes
    • Teaching Materials
    • Workshops
    • Webinars
    • Videos
    • Brochure
    • Papers Citing ADF
    • Literature Highlights
  • About Us

    • Contact Us
    • EU Projects
    • Contributors
    • The SCM Team
    • Collaborations
    • Careers
    • Mission & Vision
    • Newsletters
    • News
    • Events
  • Copyright
  • Terms of Use
  • Privacy Policy