Containers

Experimental

Container support is experimental. MPI is not supported in containers. Single-node CPU and NVIDIA GPU execution have been tested.

Pre-built Apptainer/Singularity containers (~750 MB) let you run THOR without compiling from source.

Quick Start

# Download container
apptainer pull oras://ghcr.io/cbyrohl/thor-omp:dev

# Download example config
wget https://gist.githubusercontent.com/cbyrohl/fe46ace693f398837550d489ba90087f/raw/config.yaml

# Run
apptainer run thor-omp_dev.sif config.yaml

Setting Thread Count

Control the number of OpenMP threads with OMP_NUM_THREADS:

# Run with 8 threads
apptainer run --env OMP_NUM_THREADS=8 thor-omp_dev.sif config.yaml

NVIDIA GPU

The thor-cuda image runs on any NVIDIA GPU supported by the host driver. It uses the AdaptiveCpp SSCP backend which JIT-compiles for the detected GPU at runtime.

# Download GPU container
apptainer pull oras://ghcr.io/cbyrohl/thor-cuda:dev

# Run with NVIDIA GPU access (--nv is required)
apptainer run --nv thor-cuda_dev.sif config.yaml

Your config.yaml must select the GPU device:

device: "gpu"

Requirements

NVIDIA driver installed on the host (CUDA toolkit is inside the container)
The --nv flag is required — it binds host GPU drivers into the container
Set device: "gpu" in your config YAML (default selects CPU)

Available Images

Public Access

Only thor-omp is publicly available for testing. Other images require access to the private repository.

Image	Description	Precision	Access
`thor-omp`	CPU build (AdaptiveCpp OMP backend)	FP64	Public
`thor-cuda`	NVIDIA GPU build (AdaptiveCpp SSCP/CUDA)	FP64	Private
`thor-generic`	Portable CPU build (generic SYCL)	FP64	Private
`thor-env-only`	Build environment only (no THOR binary)	—	Private

Building Custom Containers

For Development Only

This section is for developers who need to build custom containers. Most users should use the pre-built thor-omp image above.

pip install typer pyyaml jinja2
cd apptainer

# List configurations
./build.py list

# Build container
./build.py build omp

# Build from local source (requires initialized submodules)
./build.py build omp --local

Cluster Configurations

Configurations in apptainer/clusters/:

Configuration	Description
`omp.yaml`	OMP backend build, FP64 (x86-64-v3)
`cuda.yaml`	NVIDIA GPU build (SSCP/CUDA)
`generic.yaml`	Generic SYCL build, FP64 (x86-64-v3)
`env-only.yaml`	Environment only
`example-hpc.yaml`	Template for custom configs

Create a custom config:

cp apptainer/clusters/example-hpc.yaml apptainer/clusters/my-cluster.yaml
# Edit march for your CPU (e.g., znver3 for AMD EPYC Milan)
./build.py build my-cluster

Common march values: x86-64-v3 (generic), znver2/znver3/znver4 (AMD EPYC), skylake-avx512/icelake-server (Intel Xeon).

Environment Container

For development without rebuilding containers:

./build.py build env-only

# Build and run THOR from source
apptainer exec build/thor-env-only.sif bash -c \
    "cd /path/to/thor && cmake -B build && cmake --build build -j\$(nproc)"
apptainer exec build/thor-env-only.sif /path/to/thor/build/src/thor config.yaml

Accessing Host Data

By default, Apptainer only mounts your home directory and a few system paths inside the container. If your simulation data or Cloudy tables live elsewhere (e.g. /virgotng/, /scratch/, /data/), you must bind-mount those paths:

# Bind a single path
apptainer run --bind /virgotng thor-omp_dev.sif config.yaml

# Bind multiple paths
apptainer run --bind /virgotng,/scratch thor-omp_dev.sif config.yaml

Alternatively, set the APPTAINER_BIND environment variable (useful in job scripts):

export APPTAINER_BIND="/virgotng,/scratch"
apptainer run thor-omp_dev.sif config.yaml

For full details, see the Apptainer Bind Paths documentation.

Troubleshooting

fuse2fs not found / gocryptfs not found warnings: These informational messages from Apptainer can be safely ignored. THOR containers use Docker-based images and do not require EXT3 filesystem mounting or encrypted overlays.

Slow performance: Check march matches your CPU. Set OMP_NUM_THREADS appropriately.