When working on complex molecular modeling projects, maintaining compatibility across different software versions can become a real challenge—especially when collaboration is involved. Files that work on one computer may refuse to open on another due to subtle version mismatches. This is where versioning becomes more than just a footnote—it becomes essential. SAMSON, the integrative platform for molecular design, addresses this with a clear, referenceable versioning scheme.
In this post, we’ll unpack how SAMSON handles versioning and how you can leverage this system to keep your workflow stable, reproducible, and shareable across collaborators and time.
Why Versioning Matters
In molecular modeling projects, reproducibility is critical. Whether you’re developing a new simulation, performing a virtual screening pipeline, or building custom molecular models, any small change to core software components can impact results. Even worse, trying to re-use someone else’s data or tools months after they were created may result in unexpected behavior or outright incompatibility. That’s why having a transparent and understandable versioning convention is important.
SAMSON Versioning At A Glance
SAMSON uses semantic versioning, which follows the MAJOR.MINOR.PATCH format:
- MAJOR changes introduce significant modifications that are likely to break compatibility with earlier versions.
- MINOR changes add functionality in a backward-compatible manner. These often enhance usability or add tools without breaking existing ones.
- PATCH changes involve bug fixes or minor updates that don’t affect the overall API or data format.
For example, moving from SAMSON 4.0.0 to 4.1.0 means added features without breaking your current workflow. But going from 4.0.0 to 5.0.0 may require adjustments or revalidation of your tools and files.
Using Versioning to Your Advantage
Here are a few tips to minimize incompatibility frustrations when working with SAMSON:
- Document the version of SAMSON used when saving a file or developing an extension. This helps others (and future you) use the appropriate version.
- Use consistent versions across your lab team or collaborators. This ensures seamless exchange of documents, models, and extensions.
- Check version notes when updating. Sometimes, small version jumps include changes that may impact your workflow.
Remember, all official SAMSON Extensions are version-tagged as well—so the version you install will be compatible with your installed SAMSON version. For developers creating apps, following the versioning guidelines helps ensure the app remains stable and usable for others.
Final Notes
The clarity of SAMSON’s versioning system makes it easier to maintain control across projects—especially crucial when handling multiple complex simulations or collaborating across teams and institutions. Although it’s just a small section of the documentation, understanding this aspect can save hours of debugging down the road.
To dig deeper into SAMSON’s versioning convention and related references, visit the official documentation reference page.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at samson-connect.net.