Skip to content

Commit 7d170ef

Browse files
IAlibayorbeckst
andauthored
Add a blog post for the 2.10.0 release (#482)
* Add a blog post for the 2.10.0 release * fixes and clarifications * shameless plug for imdclient --------- Co-authored-by: Oliver Beckstein <[email protected]>
1 parent 88d2c95 commit 7d170ef

File tree

1 file changed

+131
-0
lines changed

1 file changed

+131
-0
lines changed
Lines changed: 131 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,131 @@
1+
---
2+
layout: post
3+
title: Release 2.10.0 of MDAnalysis
4+
---
5+
6+
We are happy to release version 2.10.0 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 1.26.0.
17+
18+
Supported Python versions: **3.11, 3.12, 3.13, 3.14**.
19+
Note: not all optional dependencies currently work with Python 3.14.
20+
21+
Supported Operating Systems:
22+
- **Linux** (on [x86-64][])
23+
- **Windows** (on [x86-64][])
24+
- **MacOS** (on [x86-64][] and [ARM64][])
25+
26+
27+
## Upgrading to MDAnalysis version 2.10.0
28+
29+
To update with `mamba` (or `conda`) from the [conda-forge channel][] run
30+
31+
```bash
32+
mamba update -c conda-forge mdanalysis
33+
```
34+
35+
To update from [PyPi][] with `pip` run
36+
37+
```bash
38+
python -m pip install --upgrade MDAnalysis
39+
```
40+
41+
For more help with installation see the [installation instructions in the User Guide][].
42+
Make sure you are using a Python version compatible with MDAnalysis
43+
before upgrading (Python >= 3.11).
44+
45+
46+
## Notable changes
47+
48+
For a full list of changes, bug fixes and deprecations see the [CHANGELOG][].
49+
50+
#### Enhancements:
51+
52+
* Support for setting custom `dt` when reading/writing XTC and TRR trajectories ([PR #4908][])
53+
* New parallelization support for the following analyses:
54+
* `LinearDensity` ([PR #5007][])
55+
* `PersistenceLength` ([PR #5074][])
56+
* `InterRDF` and `InterRDF_s` ([PR #4884][])
57+
* Enable the selection of distance library backend in RDF analyses ([PR #5038][])
58+
* Improve the speed of the GROMOS11 reader ([PR #5080][])
59+
* Improvements to the RDKit inferring code ([PR #4305][])
60+
* Support for position and velocity reading from TPR files ([PR #4873][])
61+
* Support for non-linear time averaged MSD ([PR #5066][])
62+
* Support for interactive MD (IMDv3) stream reading using the IMDReader and the [imdclient][] package ([PR #4923][])
63+
* Performance improvements to `InterRDF_s` ([PR #5073][])
64+
65+
#### Changes:
66+
67+
* The output precision for LAMMPS DATA files is now set to 10 decimals ([PR #5053][])
68+
* Support for Python 3.10 was removed in line with [SPEC 0][] ([PR #5121][])
69+
* Bond order and charges inferring code from the RDKit converter has been moved to
70+
a new `RDKitInferring` module ([PR #4305][])
71+
72+
## Author statistics
73+
74+
This release was the work of 25 contributors, **16** of which are **new contributors**.
75+
76+
Our **new contributors** are:
77+
78+
* @namiroues
79+
* @lexi-x
80+
* @BHM-Bob
81+
* @yuyuan871111
82+
* @jpkrowe
83+
* @TRY-ER
84+
* @Abdulrahman-PROG
85+
* @pbuslaev
86+
* @tulga-rdn
87+
* @Gareth-elliott
88+
* @schuhmc
89+
* @gitsirsha
90+
* @Pradyumn-cloud
91+
* @amruthesht
92+
* @gitzhangch
93+
* @raulloiscuns
94+
95+
96+
## Acknowledgements
97+
98+
MDAnalysis thanks [NumFOCUS][] for its continued support as our fiscal sponsor and
99+
the [Chan Zuckerberg Initiative][] for supporting MDAnalysis under EOSS4 and EOSS5 awards.
100+
101+
@IAlibay on behalf of the [MDAnalysis Team][]
102+
103+
104+
----
105+
106+
107+
[SPEC 0]: https://scientific-python.org/specs/spec-0000/
108+
[x86-64]: https://en.wikipedia.org/wiki/X86-64
109+
[ARM64]: https://en.wikipedia.org/wiki/Apple_M1
110+
[installation instructions in the User Guide]: https://userguide.mdanalysis.org/stable/installation.html
111+
[conda-forge channel]: https://anaconda.org/conda-forge/mdanalysis
112+
[PyPi]: https://pypi.org/project/MDAnalysis/
113+
[NumFOCUS]: https://www.numfocus.org
114+
[CHANGELOG]: https://github.com/MDAnalysis/mdanalysis/blob/release-2.10.0/package/CHANGELOG
115+
[Chan Zuckerberg Initiative]: https://chanzuckerberg.com/
116+
[MDAnalysis Team]: {{ site.baseurl }}/pages/team
117+
[MDAKits]: https://mdakits.mdanalysis.org/
118+
[distopia]: https://github.com/MDAnalysis/distopia
119+
[imdclient]: https://imdclient.readthedocs.io/
120+
[PR #4908]: https://github.com/MDAnalysis/mdanalysis/pull/4908
121+
[PR #5007]: https://github.com/MDAnalysis/mdanalysis/pull/5007
122+
[PR #4884]: https://github.com/MDAnalysis/mdanalysis/pull/4884
123+
[PR #5038]: https://github.com/MDAnalysis/mdanalysis/pull/5038
124+
[PR #5080]: https://github.com/MDAnalysis/mdanalysis/pull/5080
125+
[PR #4305]: https://github.com/MDAnalysis/mdanalysis/pull/4305
126+
[PR #4873]: https://github.com/MDAnalysis/mdanalysis/pull/4873
127+
[PR #5066]: https://github.com/MDAnalysis/mdanalysis/pull/5066
128+
[PR #4923]: https://github.com/MDAnalysis/mdanalysis/pull/4923
129+
[PR #5073]: https://github.com/MDAnalysis/mdanalysis/pull/5073
130+
[PR #5053]: https://github.com/MDAnalysis/mdanalysis/pull/5053
131+
[PR #5121]: https://github.com/MDAnalysis/mdanalysis/pull/5121

0 commit comments

Comments
 (0)