Introduction to Singularity
Singularity is a container platform. It allows you to create and run containers that package up pieces of software in a way that is portable and reproducible. You can build a container using Singularity on your laptop, and then run it on many of the largest HPC clusters in the world, local university or company clusters, a single server, in the cloud, or on a workstation down the hall. Your container is a single file, and you don’t have to worry about how to install all the software you need on each different operating system and system.
Why use Singularity?
Singularity was created to run complex applications on HPC clusters in a simple, portable, and reproducible way. First developed at Lawrence Berkeley National Laboratory, it quickly became popular at other HPC sites, academic sites, and beyond. Singularity is an open-source project, with a friendly community of developers and users. The user base continues to expand, with Singularity now used across industry and academia in many areas of work.
Many container platforms are available, but Singularity is focused on:
Verifiable reproducibility and security, using cryptographic signatures, an immutable container image format, and in-memory decryption.
Integration over isolation by default. Easily make use of GPUs, high speed networks, parallel filesystems on a cluster or server by default.
Mobility of compute. The single file SIF container format is easy to transport and share.
A simple, effective security model. You are the same user inside a container as outside, and cannot gain additional privilege on the host system by default. Read more about Security in Singularity.
Why use containers?
A Unix operating system is broken into two primary components, the kernel space, and the user space. The Kernel talks to the hardware, and provides core system features. The user space is the environment that most people are most familiar with. It is where applications, libraries and system services run.
Traditionally you use an operating system that has a fixed combination of kernel and user space. If you have access to a machine running CentOS then you cannot install software that was packaged for Ubuntu on it, because the user space of these distributions is not compatible. It can also be very difficult to install multiple versions of the same software, which might be needed to support reproducibility in different workflows over time.
Containers change the user space into a swappable component. This means that the entire user space portion of a Linux operating system, including programs, custom configurations, and environment can be independent of whether your system is running CentOS, Fedora etc., underneath. A Singularity container packages up whatever you need into a single, verifiable file.
Software developers can now build their stack onto whatever operating system base fits their needs best, and create distributable runtime environments so that users never have to worry about dependencies and requirements, that they might not be able to satisfy on their systems.
BYOE: Bring Your Own Environment!
Engineering work-flows for research computing can be a complicated and iterative process, and even more so on a shared and somewhat inflexible production environment. Singularity solves this problem by making the environment flexible.
Additionally, it is common (especially in education) for schools to provide a standardized pre-configured Linux distribution to the students which includes all of the necessary tools, programs, and configurations so they can immediately follow along.
Singularity containers can be built to include all of the programs, libraries, data and scripts such that an entire demonstration can be contained and either archived or distributed for others to replicate no matter what version of Linux they are presently running.
Commercially supported code requiring a particular environment
Some commercial applications are only certified to run on particular versions of Linux. If that application was installed into a Singularity container running the version of Linux that it is certified for, that container could run on any Linux host. The application environment, libraries, and certified stack would all continue to run exactly as it is intended.
Additionally, Singularity blurs the line between container and host such that your home directory (and other directories) exist within the container. Applications within the container have full and direct access to all files you own thus you can easily incorporate the contained commercial application into your work and process flow on the host.
Static environments (software appliances)
Fund once, update never software development model. While this is not ideal, it is a common scenario for research funding. A certain amount of money is granted for initial development, and once that has been done the interns, grad students, post-docs, or developers are reassigned to other projects. This leaves the software stack un-maintained, and even rebuilds for updated compilers or Linux distributions can not be done without unfunded effort.
Legacy code on old operating systems
Similar to the above example, while this is less than ideal it is a fact of the research ecosystem. As an example, I know of one Linux distribution which has been end of life for 15 years which is still in production due to the software stack which is custom built for this environment. Singularity has no problem running that operating system and application stack on a current operating system and hardware.
Complicated software stacks that are very host specific
There are various software packages which are so complicated that it takes much effort in order to port, update and qualify to new operating systems or compilers. The atmospheric and weather applications are a good example of this. Porting them to a contained operating system will prolong the use-fullness of the development effort considerably.
Complicated work-flows that require custom installation and/or data
Consolidating a work-flow into a Singularity container simplifies distribution and replication of scientific results. Making containers available along with published work enables other scientists to build upon (and verify) previous scientific work.