SCREAM (Docker Version)

A portable Docker environment for running the original, legacy SCREAM (Side-Chain Rotamer Excitation Analysis Method) software on modern Linux systems.

It encapsulates the complete CentOS 6 runtime environment, including Python 2.7.18 and all necessary libraries, allowing the pre-compiled legacy binaries to execute as they did on the original hardware.

Tech Stack

• Containerization: Docker
• Base OS: CentOS 6
• Runtime: Python 2.7.18, Perl 5.10.1

Getting Started

Prerequisites

• Docker installed on your system. Follow the official Docker installation guide for your OS.
• A compatible Linux environment (e.g., Ubuntu 20.04 or CentOS 7) for running Docker.

Installation

1. Clone the repository:

   git clone https://github.com/caltechmsc/scream-docker.git && cd scream-docker

2. Build the Docker image & Setup Environment:

   chmod +x ./install && ./install

3. Run SCREAM:

   scream-legacy -h

   scream-legacy <sub-command> [options]

Uninstallation

To remove the Docker image and clean up:

./uninstall

Usage

Once installed, you can run SCREAM commands using the scream-legacy script. For example:

cd ./examples/standard
scream-legacy standard -i scream.par -o output.out

More usage examples can be found in the examples directory.

Note: Relative paths will be resolved based on the current working directory (outside the container). Absolute paths should be used with caution, as they will be interpreted within the container's filesystem (e.g., /app/lib/*).

License

This project is not licensed under any open-source license currently. All rights are reserved by the Caltech Materials and Process Simulation Center (MSC).