Quickstart Installation#

NuMagSANS can be executed through the Python interface, which allows users to generate configuration files and run simulations programmatically.

The repository contains two example workflows that can be used as installation checks after the package has been built and installed.

The default output backend is CSV. The quickstart below also runs the HDF5 example, therefore the optional HDF5 backend is enabled explicitly during the CMake configuration step.

Example installation in HPC environments#

Many HPC clusters provide software through environment modules. Module names and GPU partitions vary between systems.

The following examples illustrate typical setups on two HPC systems. Adjust the module names and partitions according to your local cluster setup.

Example: IRIS HPC (University of Luxembourg)#

https://hpc-docs.uni.lu

  1. Allocate an interactive GPU node:

salloc -p interactive --gpus 1 --cpus-per-gpu 1 --mem 8G --time=60

  1. Load the required modules:

module purge
module load lib/GDRCopy/2.4-GCCcore-13.2.0
module load lang/Python/3.11.5-GCCcore-13.2.0
module load system/CUDA/12.6.0
module load devel/CMake/3.27.6-GCCcore-13.2.0
module load data/HDF5

  1. Verify that the required tools are available:

nvidia-smi
nvcc --version
cmake --version
g++ --version
python --version
h5cc -showconfig | head -40

  1. In the same shell session, clone, build, and test NuMagSANS:

git clone https://github.com/AdamsMP92/NuMagSANS.git
cd NuMagSANS
cmake -S . -B build -DCMAKE_CUDA_ARCHITECTURES=native -DNUMAGSANS_ENABLE_HDF5=ON
cmake --build build -j
python -m venv .venv
source .venv/bin/activate
pip install --upgrade pip
pip install -e .
python -c "from NuMagSANS import NuMagSANS; print('Installation successful')"
cd examples/example1
python NuMagSANSrun.py
cd ../example2_csv
python NuMagSANSrun.py
cd ../example2_hdf5
python NuMagSANSrun.py

Example: MPSD HPC (Hamburg)#

https://computational-science.mpsd.mpg.de/about.html

We assume that you are logged in on an MPSD cluster login node.

  1. Allocate an interactive GPU node:

salloc -p gpu-interactive --gpus 1 --cpus-per-gpu 1 --mem 8G --time=60

  1. Load the required modules:

module purge
mpsd-modules 25c native
module load gcc/13.2.0
module load python/3.11.7
module load cuda/12.6.2
module load cmake/3.27.9
module load hdf5/1.14.3

  1. Verify that the required tools are available:

nvidia-smi
nvcc --version
cmake --version
g++ --version
python --version
h5cc -showconfig | head -40

  1. In the same shell session, clone, build, and test NuMagSANS:

git clone https://github.com/AdamsMP92/NuMagSANS.git
cd NuMagSANS
cmake -S . -B build -DCMAKE_CUDA_ARCHITECTURES=native -DNUMAGSANS_ENABLE_HDF5=ON
cmake --build build -j
python -m venv .venv
source .venv/bin/activate
pip install --upgrade pip
pip install -e .
python -c "from NuMagSANS import NuMagSANS; print('Installation successful')"
cd examples/example1
python NuMagSANSrun.py
cd ../example2_csv
python NuMagSANSrun.py
cd ../example2_hdf5
python NuMagSANSrun.py