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finalized blog post
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- all deprecations
- links to role list instead of role description
- MDAKits with links
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orbeckst committed Nov 25, 2024
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65 changes: 56 additions & 9 deletions _posts/2024-11-22-release-2.8.0.md
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Expand Up @@ -44,7 +44,7 @@ changes/additions:

Not all MDAnalysis analysis classes have parallelization enabled
yet but @talagayev has been working tirelessly on already updating
`GNMAnalysis`, `BAT`, `Dihdedral`, `Ramachandran`, `Janin`, `DSSP`
`GNMAnalysis`, `BAT`, `Dihedral`, `Ramachandran`, `Janin`, `DSSP`
(yes, MDAnalysis has _finally_ got DSSP, based on [pydssp][], also
thanks to @marinegor), `HydrogenBondAnalysis`, in addition to
`RMSD`.
Expand All @@ -64,7 +64,7 @@ title="LGPLv3" alt="LGPLv3 logo" style="float: right"/>

This is the first release of MDAnalysis under the **Lesser General
Public License**. We have been working towards this license change for
the last 3 years; this (almost) concludes the process that we
the last 3 years; this release (almost) concludes the process that we
described in our [licensing update blog post][licensing update].


Expand All @@ -82,8 +82,8 @@ change the license. We would also like to thank a number of
institutions who were especially supportive of our open source
efforts, namely Arizona State University, Australian National
University, Johns Hopkins University, and the Open Molecular Science
Foundation. We are also grateful to NumFOCUS for legal
support. The [relicensing team][] was lead by @IAlibay and @orbeckst.
Foundation. We are also grateful to [NumFOCUS][] for legal
support. The [relicensing team][roles] was lead by @IAlibay and @orbeckst.

## Supported environments

Expand Down Expand Up @@ -149,7 +149,7 @@ For a full list of changes, bugfixes and deprecations see the [CHANGELOG][].
* Fix failure to preserve modification of coordinates after serialization,
e.g. with transformations
(Issue #4633, PR #3722)
* Fix PSFParser error when encoutering string-like resids
* Fix PSFParser error when encountering string-like resids
(Issue #2053, Issue #4189 PR #4582)
* Convert openmm Quantity to raw value for KE and PE in OpenMMSimulationReader.
* Atomname methods can handle empty groups (Issue #2879, PR #4529)
Expand All @@ -173,6 +173,47 @@ For a full list of changes, bugfixes and deprecations see the [CHANGELOG][].

#### Deprecations:

* Deprecations of old guessing functionality (in favor of the new
Guesser API)
* `MDAnalysis.topology.guessers` is deprecated in favour of the new
Guessers API and will be removed in version 3.0 (PR #4752)
* The `guess_bonds`, `vdwradii`, `fudge_factor`, and `lower_bound`
kwargs are deprecated for bond guessing during Universe
creation. Instead, pass `("bonds", "angles", "dihedrals")` into
`to_guess` or `force_guess` during Universe creation, and the
associated `vdwradii`, `fudge_factor`, and `lower_bound` kwargs
into `Guesser` creation. Alternatively, if `vdwradii`,
`fudge_factor`, and `lower_bound` are passed into
`Universe.guess_TopologyAttrs`, they will override the previous
values of those kwargs. (Issue #4756, PR #4757)
* `MDAnalysis.topology.tables` is deprecated in favour of
`MDAnalysis.guesser.tables` and will be removed in version 3.0 (PR #4752)
* Element guessing in the `ITPParser` is deprecated and will be removed in version 3.0
(Issue #4698)
* **Unknown masses are still set to 0.0 for current version**, this
will be changed **in version 3.0.0 and replaced by
`Masses` "no_value_label" attribute (`np.nan`)** (PR #3753)
* A number of analysis modules have been moved into their own
[MDAKits][], following the [3.0 roadmap towards a trimmed down core
library][roadmap]. Until release 3.0, these modules are still
available through `MDAnalysis.analysis` (either as an import of the
MDAKit as an automatically installed dependency of the MDAnalysis
package or as the original code) but from 3.0 onwards, users must
install the MDAKit explicitly and then import it by themselves.

* The `MDAnalysis.analysis.encore` module has been deprecated in
favour of the [mdaencore]() MDAKit and will be removed in version
3.0.0 (PR #4737)
* The `MDAnalysis.analysis.waterdynamics` module has been deprecated in favour
of the [waterdynamics][] MDAKit and will be removed in version 3.0.0 (PR #4404)
* The `MDAnalysis.analysis.psa` module has been deprecated in favour of
the [PathSimAnalysis][] MDAKit and will be removed in version 3.0.0
(PR #4403)
* The MMTF Reader is deprecated and will be removed in version 3.0 as
the MMTF format is no longer supported (Issue #4634).



## Author statistics

This release was the work of 22 contributors, **10** of which are **new contributors**.
Expand All @@ -194,7 +235,10 @@ Our **new contributors** are:
MDAnalysis thanks [NumFOCUS][] for its continued support as our fiscal sponsor and
the [Chan Zuckerberg Initiative][] for supporting MDAnalysis under EOSS4 and EOSS5 awards.

@IAlibay ([release manager][]) on behalf of the [MDAnalysis Team][]
@IAlibay ([release manager][roles]) on behalf of the [MDAnalysis Team][]


----


[^guesserPR]: The Guesser API was a _big_ undertaking: Her merged [PR
Expand Down Expand Up @@ -227,7 +271,6 @@ the [Chan Zuckerberg Initiative][] for supporting MDAnalysis under EOSS4 and EOS
[PMDA]: https://github.com/mdanalysis/pmda
[SPEC 0]: https://scientific-python.org/specs/spec-0000/
[x86-64]: https://en.wikipedia.org/wiki/X86-64
[aarch64]: https://en.wikipedia.org/wiki/AArch64
[ARM64]: https://en.wikipedia.org/wiki/Apple_M1
[installation instructions in the User Guide]: https://userguide.mdanalysis.org/stable/installation.html
[conda-forge channel]: https://anaconda.org/conda-forge/mdanalysis
Expand All @@ -236,6 +279,10 @@ the [Chan Zuckerberg Initiative][] for supporting MDAnalysis under EOSS4 and EOS
[CHANGELOG]: https://github.com/MDAnalysis/mdanalysis/blob/release-2.8.0/package/CHANGELOG
[Chan Zuckerberg Initiative]: https://chanzuckerberg.com/
[licensing update]: {{ site.baseurl }}{% post_url 2023-09-22-licensing-update %}
[relicensing team]: {{ site.baseurl }}/pages/team/#relicensing-coordinator
[release manager]: {{ site.baseurl }}/pages/team/#releases-and-deployment
[roles]: {{ site.baseurl }}/pages/team/#roles
[MDAnalysis Team]: {{ site.baseurl }}/pages/team
[MDAKits]: https://mdakits.mdanalysis.org/
[roadmap]: {{ site.baseurl }}{% post_url 2023-10-25-towards_3.0 %}#a-trimmed-down-core-library
[mdaencore]: https://mdakits.mdanalysis.org/mdaencore.html
[waterdynamics]: https://mdakits.mdanalysis.org/waterdynamics.html
[PathSimAnalysis]: https://mdakits.mdanalysis.org/PathSimAnalysis.html

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