Deployment Overview

NMRKit supports three deployment modes:

Mode	Use case	Documentation
Docker Compose (local)	Development and testing	Local Installation
Docker Compose (ops)	Dev / prod servers with Traefik	Docker
Kubernetes (Helm)	Cluster deployments	Cluster Deployment

Public instances

Environment	API docs	Host
Development	dev.nmrkit.nmrxiv.org/latest/docs	`dev.nmrkit.nmrxiv.org`
Production	nmrkit.nmrxiv.org/latest/docs	`nmrkit.nmrxiv.org`

File	Purpose
`docker-compose.yml`	Full local stack (API, nmr-cli, nmr-respredict, DB, Redis, MinIO, monitoring)
`ops/docker-compose-dev.yml`	Dev server with Traefik reverse proxy
`ops/docker-compose-prod.yml`	Production server with Traefik

At minimum, the following containers must be running for full API functionality:

Service	Required for
`nmrkit-api`	All API endpoints
`nmr-converter`	Spectra, converter, and predict modules
`pgsql`	Registration module
`nmr-respredict`	Future respredict integration (optional today)

Copy env.template to .env and set database credentials:

bash

cp env.template .env

Variable	Description
`POSTGRES_USER`	PostgreSQL username
`POSTGRES_PASSWORD`	PostgreSQL password
`POSTGRES_SERVER`	Database host (`pgsql` in Compose)
`POSTGRES_PORT`	Database port (default `5432`)
`POSTGRES_DB`	Database name (`nmr_predict`)
`MINIO_ROOT_USER`	MinIO access key
`MINIO_ROOT_PASSWORD`	MinIO secret key

Docker images are built and published via GitHub Actions:

dev-build.yml — builds nfdi4chem/nmrkit:dev-latest on pushes to development
prod-build.yml — builds nfdi4chem/nmrkit:latest on releases
doc-deploy.yml — deploys this documentation site to GitHub Pages

See #95 — Update CI/CD and deployment script for ongoing improvements to the deployment pipeline.

bash

git clone https://github.com/NFDI4Chem/nmrkit.git
cd nmrkit
cp env.template .env
docker compose up -d