Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Unreleased

Changes

Update packaging to be PEP518 compliant.

[0.9.0] - 2023-10-30

Changes

Update package to only support NEP29 range (Python 3.9 - 3.12 as of writing)

Changes (internal)

automated deployment (#57)

[0.8.1] - 2021-10-04

Added

docs for how to contribute a new dataset (#46)
new MDAnalysis.__authors__ attribute with the list of AUTHORS

Changes

update online docs theme (#43)
tested for Python 2.7, 3.6 - 3.9 on Linux, macOS, Windows (#48)

[0.8.0] - 2019-08-13

Added

YiiP equilibrium dataset used for benchmarks in the PMDA paper: fetch_yiip_equilibrium_short to get a 9-ns YiiP trajectory and fetch_yiip_equilibrium_long to get a 90-ns YiiP trajectory (#39)

[0.7.0] - 2019-04-26

Added

fetch_membrane_peptide() to get a membrane peptide dataset (#34)

Fixes

doc fixes (PEG 1 chain dataset)

Fixes (internal)

CI: pip upgrade all dependencies (#36)

[0.6.0] - 2018-11-11

Added

PEG_1chain dataset

[0.5.0] - 2018-11-06

Fixes

vesicles dataset: failed to get description

Added

progressbar for downloads (#29)

Changes (internal)

tests with full downloads can be performed with pytest -m online; by default pytest -m 'not online' is run, which skips downloading gigabytes of data (PR #18)

[0.4.0] - 2018-10-05

Added

new fetch_CG_fiber() to get CG_fiber dataset (PR #24)

Fixes

fixed fetch_adk_transitions_DIMS() failed to fetch (#19)
added six to install requirements (#22)
added setuptools to install requirements (#23)

[0.3.0] - 2018-10-11

Fixes

fixed description of 'AdK equilibrium' dataset
fixed loading descriptions from zipped eggs (#12)

Added

new fetch_nhaa_equilibrium() to get the NhaA trajectory from https://figshare.com/articles/Molecular_dynamics_trajectory_of_membrane_protein_NhaA/7185203/2 (see issue #7)
new internal function base._read_description() to simplify reading of the descr.rst files into datasets
continuous integration/tests: MDAnalysisData should be compatible with Python 2.7 and Python 3.4+. It is currently tested on 2.7 and 3.6.

Changes

Default location of the data_home is now stored as base.DEFAULT_DATADIR.

[0.2.2] - 2018-10-05

Fixes

all dataset descriptions now contain number of trajectories information

Changes

changed the labels in the vesicles dataset to match documentation

[0.2.1] - 2018-10-05

Added

documentation (#4)
automatic deployment of docs to https://www.mdanalysis.org/MDAnalysisData/ via Travis-CI (#4)

[0.2.0] - 2018-10-04

Changed

streamlined the typical fetch_NAME() function by using module level variables
added size information (unpacked data in MB) to the canonical descriptions

Added

new fetch_ifabp_water() to get the IFABP+water data set from https://figshare.com/articles/Molecular_dynamics_trajectory_of_I-FABP_for_testing_and_benchmarking_solvent_dynamics_analysis/7058030 (see issue #5)
new fetch_adk_transitions_DIMS() and fetch_adk_transitions_FRODA() functions to get the trajectory ensembles from https://figshare.com/articles/Simulated_trajectory_ensembles_for_the_closed-to-open_transition_of_adenylate_kinase_from_DIMS_MD_and_FRODA/7165306 (see issue #5)
new fetch_vesicle_lib() function to get the structures from https://figshare.com/articles/Large_System_Vesicle_Benchmark_Library/3406708 (see issue #5)

[0.1.1] - 2018-10-02

Fixed

documentation in README fixed

[0.1.0] - 2018-10-02

initial public release

Added

basic functionality (based on sklearn.datasets)
AdK equilibrium data set from https://figshare.com/articles/Molecular_dynamics_trajectory_for_benchmarking_MDAnalysis/5108170 (issue #1)