MDAnalysis is a community-driven project that is made possible through the efforts of many members who contribute in numerous and diverse ways, ranging from direct package development, maintenance, documentation, communication, and managerial responsibilities. On this page we list identified project roles and team members for each of those roles. We note that the listed roles on this page can differ significantly in scope and required effort.
We also invite community members to reach out to [email protected] or the current team members if they are interested in filling missing roles or joining an existing team!
In this section we list major contributors who are currently contributing substantial effort to the roles listed below. This team organisation structure was started in November 2023; many people contributed to these tasks before then and may not appear in this table, in particular the emeritus core developers.
Names are listed in alphabetical order.
| Role | Sub-role | Current team |
|---|---|---|
| Code of conduct committee | Jenna Swarthout Goddard, Micaela Matta, Richard Gowers | |
| Community engagement | Jenna Swarthout Goddard | |
| Continuous integration | Fiona Naughton, Irfan Alibay, Richard Gowers | |
| Core library maintenance | Issue management | Hugo MacDermott-Opeskin, Rocco Meli |
| Pull request management | Hugo MacDermott-Opeskin, Oliver Beckstein, Rocco Meli | |
| General maintenance | Irfan Alibay | |
| Documentation | Lily Wang, Rocco Meli | |
| External liaison | Irfan Alibay, Jenna Swarthout Goddard, Oliver Beckstein | |
| MDAKits registry | Fiona Naughton, Irfan Alibay, Lily Wang, Oliver Beckstein | |
| Non-core library maintenance | distopia | Hugo MacDermott-Opeskin, Richard Gowers, Rocco Meli |
| cookiecutter-mdakit | Irfan Alibay, Lily Wang | |
| mda-encore | ||
| hole2-mdakit | Lily Wang | |
| benchmarks | Oliver Beckstein | |
| GridDataFormats | Irfan Alibay, Oliver Beckstein | |
| MDAnalysisData | Irfan Alibay, Oliver Beckstein | |
| mda-xrlib and other utilities | Irfan Alibay | |
| pyedr | Irfan Alibay | |
| pytng | Hugo MacDermott-Opeskin | |
| PathSimAnalysis | Oliver Beckstein | |
| waterdynamics | Fiona Naughton | |
| Outreach | Workshops and meetings | Jenna Swarthout Goddard, Micaela Matta |
| Mentoring programs | Jenna Swarthout Goddard | |
| Teaching materials | Jenna Swarthout Goddard, Micaela Matta, Rocco Meli | |
| Project Organization and Management | Jenna Swarthout Goddard | |
| Releases and deployment | Fiona Naughton, Irfan Alibay | |
| Relicensing coordinator | Irfan Alibay, Oliver Beckstein | |
| Social media | Jenna Swarthout Goddard |
Current team: This lists all those who are currently responsible for a particular role, from November 14th 2023 to November 14th 2024.
In this section we briefly describe the tasks and duties of each role.
The code of conduct committee members are elected by the project leadership when a committee members’ term limit (2 years) has expired.
Tasks include:
Receive and investigate all code of conduct complaints and violations
Propose actions and sanctions, as necessary, to the project leadership (project leadership is tasked with enforcement)
Periodically review, revise and update current code of conduct procedures
Tasks include:
Responding to questions on Discord and GitHub Discussions
Managing and triaging conversations on Discord and GitHub Discussions
Tasks include:
Building and developing new CI infrastructure
Monitoring CI status
Maintenance and fixes
The core library maintenance team is responsible for managing the maintenance of the MDAnalysis library.
Tasks include:
Tasks include:
Tasks include:
Tasks include:
Managing UserGuide repositories and main core documentation
Managing MDAnalysis Sphinx theme
Managing documentation-related utilities and architecture
Managing new issues and PRs related to documentation
Keeping documentation updated
Responding to documentation issues in sub-projects
Tasks include:
Coordinate and connect with affiliated organisations, e.g. NumFOCUS
Coordinate participation in external projects
Coordinate with potential industry partners
Tasks include:
Managing submissions to MDAKits registry
Managing manual review process of new MDAKits
Managing automated test and badge infrastructure of all MDAKits
Manage helping with MDAKits who need assistance
The non-core library maintenance team is responsible for managing other packages that are directly maintained by the MDAnalysis organization.
Tasks include:
Managing issues and pull-requests for sub-projects
Managing new features and updates
Managing maintenance
Working with CI and CD team and infrastructure
Tasks include:
Tasks include:
Tasks include:
Tasks include:
Organising meetings
Coordinating elections of core developers
Onboarding new core developers
Managing other roles in the organisation and general task lists
Gathering usage and community metrics
Tasks include:
Updates and fixes for upstream and downstream packages
Managing future release plans and timing
Maintaining continuous deployment infrastructure
Carrying out releases for MDAnalysis project packages
Managing released packages on conda-forge and PyPi
Tasks include:
Researching the steps required to change licenses
Coordinating the choice to a new license
Contacting existing developers to solicit agreement
Ensuring new developers agree to a new license
Managing the switch to a new license
Tasks include:
General management and administration
Posting announcements of new developments
Moderating content
Managing X and LinkedIn
Managing new content to the MDAnalysis website and blog