Docker update

[Alienor134]

Hello, are you by any chance planning to update the Docker image that was published by tczorro on Dockerhub 3 years ago ?
Thank you for the info !

[PaulWAyers]

Right now we are in the middle of a pretty large rewrite. So we've been focussing internally instead of outward-focussing. Is there a specific new feature you are looking for?

[manvirsingh01]

Hi @Alienor134! 👋

Thanks for raising this! I've created PR #61 to address the Docker image update request.

Approach

Since the original Docker image by @tczorro was published externally without a Dockerfile in the repo, I created a complete Docker configuration from scratch that mirrors the CI/CD environment.

Technical Details:

Base Image: continuumio/miniconda2:latest

• Chose miniconda2 because ChemTools requires Python 2.7 (due to HORTON dependency)
• Provides conda out-of-the-box for easy dependency management

Dependency Installation:

• Configured conda channels: theochem and conda-forge
• Installed HORTON 2.1.0 from theochem channel (core dependency)
• Followed the same installation pattern as .travis.yml for consistency

Security & Best Practices:

• Created a non-root user (chemtools_user) for running the container
• Added .dockerignore to exclude .git, docs, and cache files (smaller builds)
• Used multi-layer caching for faster rebuilds

Files Added:

File	Purpose
Dockerfile	Main build configuration
docker-compose.yml	Easy orchestration for dev/testing
.dockerignore	Build optimization
README.md	Updated with Docker instructions

Quick Start

docker build -t chemtools:latest .
docker run --rm chemtools:latest chemtools --help
docker run --rm chemtools:latest nosetests -v chemtools