Welcome to abICS’s documentation!¶

Contents:

  • 1. About abICS
    • 1.1. What is abICS ?
    • 1.2. Developers
    • 1.3. Version information
    • 1.4. License
    • 1.5. Copyright
  • 2. Install
    • 2.1. Prerequisites
    • 2.2. Install from PyPI
    • 2.3. Install from source
    • 2.4. Uninstall
  • 3. Basic Usage
    • 3.1. Active learning
    • 3.2. Preparing an abICS control file
    • 3.3. Preparing a reference file for first-principles solvers
    • 3.4. Preparing a reference file for training and evaluating the machine learning model
    • 3.5. Creating a set of training data
    • 3.6. Creating a neural network
    • 3.7. Monte Carlo sampling
  • 4. Tutorial
    • 4.1. Constructing a neural network model
    • 4.2. Monte Carlo sampling
  • 5. Input Files Format
    • 5.1. [sampling] section
    • 5.2. [sampling.solver] section
    • 5.3. [mlref] section
    • 5.4. [mlref.solver] section
    • 5.5. [train] section
    • 5.6. [observer] section
    • 5.7. [config] section
  • 6. Output Files Format
    • 6.1. structure.XXX.vasp
    • 6.2. minE.vasp
    • 6.3. obs.dat
    • 6.4. obs_save.npy
    • 6.5. kT_hist.npy
    • 6.6. Trank_hist.npy
  • 7. Miscellaneous tools
    • 7.1. st2abics
    • 7.2. abicsRXsepT
  • 8. Algorithm
    • 8.1. Replica exchange Monte Carlo method
    • 8.2. About configuration and update
  • 9. Acknowledgement
  • 10. Contacts

Indices and tables¶

  • Index

  • Module Index

  • Search Page

abICS

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Contents:

  • 1. About abICS
  • 2. Install
  • 3. Basic Usage
  • 4. Tutorial
  • 5. Input Files Format
  • 6. Output Files Format
  • 7. Miscellaneous tools
  • 8. Algorithm
  • 9. Acknowledgement
  • 10. Contacts

Related Topics

  • Documentation overview
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