No-Code High-Throughput Building: Automation Workflow with FBTK CLI

When you need to simulate hundreds of composition variations, writing individual Python scripts can be tedious. With FBTK CLI tools, you can build and relax complex molecular systems simply by preparing a YAML recipe file.

How to Get FBTK CLI Tools

The FBTK CLI tools (fbtk-build and fbtk-analyze) can be obtained in two ways depending on your workflow:

1. Inside a Python Environment: By running pip install fbtk, the CLI tools are automatically installed along with the library.
2. As Standalone Binaries (Python-Independent): For environments without Python, such as supercomputers or CI/CD pipelines, you can download pre-built executables for various operating systems from the GitHub Releases page:
   • GitHub Releases: https://github.com/ForblazeProject/fbtk/releases

Simply place the binary in your execution environment, and you’re ready to go.

Example: High-Throughput Salt Concentration Screening

For instance, if you want to generate multiple initial structures with varying salt concentrations for a polymer electrolyte, you can automate it with a simple shell script:

#!/bin/bash

# Loop through different salt (LiTFSI) counts
for salt_count in 10 30 50; do
    echo "Processing salt count: $salt_count..."
    
    # Dynamically generate a recipe file (YAML)
    cat << EOF > recipe_${salt_count}.yaml
system:
  density: 0.8
components:
  - name: PEO
    role: polymer
    input: { smiles: "*COC*" }
    polymer_params: { degree: 40, n_chains: 6 }
  - name: salt
    role: molecule
    input: { smiles: "[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)(F)" }
    count: $salt_count
EOF

    # Run the CLI tool to build and relax the structure
    fbtk-build --recipe recipe_${salt_count}.yaml --output cell_${salt_count}.mol2 --relax
done

Running this script instantly generates multiple .mol2 files with precise compositions.

Recipe Syntax and Details

Detailed documentation on YAML recipe syntax and available options can be found in our CLI Guide.

• CLI Guide (fbtk-build): https://fbtk.forblaze-works.com/11-cli/

Summary

FBTK CLI tools are a powerful asset for ease of deployment and automation. Reduce the time spent on system construction and focus your efforts on the in-depth analysis and interpretation of your simulation results.