Skip to content

Commit c7c833b

Browse files
orbeckstIAlibayjennaswa
authored
release 2.9.0 blog post (#449)
* release 2.9.0 blog post * release 2.9.0 also has conda-forge packages for python 3.13 (MDAnalysis/mdanalysis#4805) * highlight distopia - installation instructions - link to docs for backends - mini example - mention (currently undocumented) MDAnalysis.lib.distances.HAS_DISTOPIA --------- Co-authored-by: Irfan Alibay <[email protected]> Co-authored-by: Jenna M Swarthout Goddard <[email protected]>
1 parent 321a93a commit c7c833b

File tree

1 file changed

+135
-0
lines changed

1 file changed

+135
-0
lines changed

_posts/2025-03-11-release-2.9.0.md

Lines changed: 135 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,135 @@
1+
---
2+
layout: post
3+
title: Release 2.9.0 of MDAnalysis
4+
---
5+
6+
We are happy to release version 2.9.0 of MDAnalysis!
7+
8+
This is a minor release of the MDAnalysis library, which means that it
9+
contains enhancements, bug fixes, deprecations, and other
10+
backwards-compatible changes.
11+
12+
13+
## Supported environments
14+
15+
This release supports NumPy 2.0+ and offers backwards compatibility
16+
through to NumPy 1.23.2.
17+
18+
Supported Python versions: **3.10, 3.11, 3.12, 3.13**.
19+
20+
Supported Operating Systems:
21+
- **Linux** (on [x86-64][])
22+
- **Windows** (on [x86-64][])
23+
- **MacOS** (on [x86-64][] and [ARM64][])
24+
25+
26+
## Upgrading to MDAnalysis version 2.9.0
27+
28+
To update with `mamba` (or `conda`) from the [conda-forge channel][] run
29+
30+
```bash
31+
mamba update -c conda-forge mdanalysis
32+
```
33+
34+
To update from [PyPi][] with `pip` run
35+
36+
```bash
37+
python -m pip install --upgrade MDAnalysis
38+
```
39+
40+
For more help with installation see the [installation instructions in the User Guide][].
41+
Make sure you are using a Python version compatible with MDAnalysis
42+
before upgrading (Python >= 3.10).
43+
44+
45+
## Notable changes
46+
47+
For a full list of changes, bug fixes and deprecations see the [CHANGELOG][].
48+
49+
#### Enhancements:
50+
51+
* Support for Gromacs v2024.4 and v2025 TPR files.
52+
* A new "water" keyword for selecting water residues.
53+
* Support for **[distopia][] 0.4.0** as an optional distance library
54+
backend that now supports [many more distance
55+
functions](https://docs.mdanalysis.org/stable/documentation_pages/lib/distances.html#id2)
56+
for *all box types* (including general triclinic unit cells).
57+
58+
On supported [x86-64][] platforms, install *distopia* with
59+
```bash
60+
mamba install -c conda-forge distopia
61+
```
62+
63+
You can then [enable *distopia* as a
64+
backend](https://docs.mdanalysis.org/stable/documentation_pages/lib/distances.html#use-of-the-distopia-library)
65+
to make use of the optimized *distopia* code for
66+
compute-intensive distance calculations, such as
67+
[`distance_array()`](https://docs.mdanalysis.org/stable/documentation_pages/lib/distances.html#MDAnalysis.lib.distances.distance_array):
68+
69+
```python
70+
protein = u.select_atoms("protein and not name H*")
71+
lipids = u.select_atoms("resname POPC CHOL and not name H*")
72+
d = MDAnalysis.lib.distances.distance_array(protein, lipids,
73+
box=u.dimensions,
74+
backend="distopia")
75+
```
76+
77+
If you want to see if *distopia* is available as a backend in a running
78+
program, check that the variable `MDAnalysis.lib.distances.HAS_DISTOPIA` is
79+
`True`.
80+
81+
* Parallel analysis support for `MDAnalysis.analysis.nucleicacids`, `MDAnalysis.analysis.contacts`, and `MDAnalysis.analysis.density`.
82+
* XYZ writer can now write positions up to a user-supplied precision via the `precision` keyword argument.
83+
84+
85+
#### Changes:
86+
87+
* `MDAnalysis.analysis.hole2`, `MDAnalysis.analysis.psa`, and
88+
`MDAnalysis.analysis.waterdynamics`, are now only available via
89+
optional dependencies (the mdahole2, pathsimanalysis, and
90+
waterdynamics [MDAKits][]). By default these will not be installed, you
91+
will need to install them separately if you wish to use them from
92+
within `MDAnalysis.analysis`. Please
93+
note that *in v3.0* theses modules will be *removed completely from the
94+
MDAnalysis core library* and you will need to use the MDAKits
95+
directly.
96+
* `fasteners` dependency has been switched to `filelock`.
97+
* Codebase is now formatted with black (version 24)
98+
99+
100+
101+
## Author statistics
102+
103+
This release was the work of 10 contributors, **3** of which are **new contributors**.
104+
105+
Our **new contributors** are:
106+
107+
* @ChiahsinChu
108+
* @tanishy7777
109+
* @jauy123
110+
111+
112+
## Acknowledgements
113+
114+
MDAnalysis thanks [NumFOCUS][] for its continued support as our fiscal sponsor and
115+
the [Chan Zuckerberg Initiative][] for supporting MDAnalysis under EOSS4 and EOSS5 awards.
116+
117+
@IAlibay and @p-j-smith ([release managers][roles]) on behalf of the [MDAnalysis Team][]
118+
119+
120+
----
121+
122+
123+
[SPEC 0]: https://scientific-python.org/specs/spec-0000/
124+
[x86-64]: https://en.wikipedia.org/wiki/X86-64
125+
[ARM64]: https://en.wikipedia.org/wiki/Apple_M1
126+
[installation instructions in the User Guide]: https://userguide.mdanalysis.org/stable/installation.html
127+
[conda-forge channel]: https://anaconda.org/conda-forge/mdanalysis
128+
[PyPi]: https://pypi.org/project/MDAnalysis/
129+
[NumFOCUS]: https://www.numfocus.org
130+
[CHANGELOG]: https://github.com/MDAnalysis/mdanalysis/blob/release-2.9.0/package/CHANGELOG
131+
[Chan Zuckerberg Initiative]: https://chanzuckerberg.com/
132+
[roles]: {{ site.baseurl }}/pages/team/#roles
133+
[MDAnalysis Team]: {{ site.baseurl }}/pages/team
134+
[MDAKits]: https://mdakits.mdanalysis.org/
135+
[distopia]: https://github.com/MDAnalysis/distopia

0 commit comments

Comments
 (0)