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Copy file name to clipboardExpand all lines: _posts/2024-11-22-release-2.8.0.md
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@@ -13,22 +13,23 @@ However, in this case *minor* does not quite do justice to what is
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happening in this release, given that we have (at least) three big
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changes/additions:
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1. The license was changed to the **Lesser General Public License** so
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that MDAnalysis can be used by packages under *any* license while
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keeping the source code itself free and protected.
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2. We introduce the [Guesser][guesser modules docs] API for
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1. The [license was changed](#license-change-to-lgpl) to the **GNU
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Lesser General Public License** so that MDAnalysis can be used by
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packages under *any* license while keeping the source code itself
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free and protected.
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2. We introduce the **[Guesser][guesser modules docs] API** for
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guessing missing topology attributes such as element or mass in a
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*context-dependent* manner. Until release 3.0, you should not
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notice any differences but under the hood we are getting ready to
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make it easier to work with simulations in a different *context*
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(e.g., with the MARTINI force field) or experimental PDB
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(e.g., with the MARTINI force field or experimental PDB
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files). With consistent attributes, such as elements, it becomes a
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lot easier to interface with tools like the cheminformatics RDKit
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(via the [converters][converter modules docs]).
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The guessers are the [GSoC 2022 project][] of @aya9aladdin with
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help from @lilyminium, @IAlibay, and @jbarnoud.[^guesserPR]
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3. We are introducing [parallel analysis][] for tools in
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3. We are introducing **[parallel analysis][]** for tools in
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[MDAnalysis.analysis][] following the simple
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*split-apply-combine* paradigm that we originally prototyped in
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[PMDA][][^PMDApaper]. What's really exciting is that *any* analysis code
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thanks to @marinegor), `HydrogenBondAnalysis`, in addition to
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`RMSD`.
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Read on for more details on the license change and the usual
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information on [supported environments](#supported-environments),
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[upgrading](#upgrading-to-mdanalysis-version-280) your version of MDAnalysis, and a
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[summary of the most important changes](#notable-changes).
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## License change to LGPL
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@@ -81,7 +87,8 @@ support. The [relicensing team][] was lead by @IAlibay and @orbeckst.
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## Supported environments
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The minimum required NumPy version is 1.23.3.
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The minimum required NumPy version is 1.23.3; MDAnalysis now builds
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against NumPy 2.0.
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Supported Python versions: **3.10, 3.11, 3.12, 3.13**. Support for version
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3.13 has been added in this release and support for 3.9 has been
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#### Enhancements:
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* Added guess_TopologyAttrs() API to the Universe to handle attribute
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* Added `guess_TopologyAttrs()` API to the Universe to handle attribute
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guessing (PR #3753)
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* Added the DefaultGuesser class, which is a general-purpose guesser with
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* Added the `DefaultGuesser` class, which is a general-purpose guesser with
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the same functionalities as the existing guesser.py methods (PR #3753)
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* Introduce parallelization API to `AnalysisBase` and to `analysis.rms.RMSD` class
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(Issue #4158, PR #4304)
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— @IAlibay ([release manager][]) on behalf of the [MDAnalysis Team][]
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[^guesserPR]: Her [PR #3753][] totalled 668 (!) comments.
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[^guesserPR]: The Guesser API was a _big_ undertaking: Her merged [PR
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#3753][] totalled 668 (!) comments. We look forward to the
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community providing Guessers for specific context.
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[^PMDApaper]: Shujie Fan, Max Linke, Ioannis Paraskevakos, Richard J. Gowers, Michael Gecht, and Oliver Beckstein. *PMDA - Parallel Molecular Dynamics Analysis.* In Chris Calloway, David Lippa, Dillon Niederhut, and David Shupe, editors, *Proceedings of the 18th Python in Science Conference*, 134 – 142. Austin, TX, 2019. SciPy. doi:[10.25080/Majora-7ddc1dd1-013](https://doi.org/10.25080/Majora-7ddc1dd1-013).
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[^PMDApaper]: Shujie Fan, Max Linke, Ioannis Paraskevakos, Richard
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J. Gowers, Michael Gecht, and Oliver Beckstein. *PMDA - Parallel
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Molecular Dynamics Analysis.* In Chris Calloway, David Lippa,
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Dillon Niederhut, and David Shupe, editors, *Proceedings of the
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18th Python in Science Conference*, 134 – 142. Austin,
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