Yes. When your calculation uses dozens of files and a change in any of them might change the results, I don’t see how there is any alternative to some form of c

Yes. When your calculation uses dozens of files and a change in any of them might change the results, I don’t see how there is any alternative to some form of containerization. Even if you could generate a statically linked binary, if it’s science you want to distribute the sources for everything as well. I notice that most people seem to reach for Docker automatically, though. There are other technologies, such as systemd containers, that might be better in some situations.