Research Software Engineer Job - MDAnalysis software maintainer

King's College London; City of Westminster; Hybrid; GBP 32,000 - 52,000; Part time

Job summary

MDAnalysis is seeking a Research Software Engineer (RSE) to provide dedicated maintenance and development capacity for the MDAnalysis library at King’s College London. This part-time role (0.8 FTE) is funded for 12 months at Grade 6/35.

You will work with a distributed team and focus on release management, documentation, and interoperability with major molecular simulation engines. The post requires a PhD in a relevant field or equivalent experience, strong Python skills, and experience with

Qualifications

• PhD or equivalent experience in computational science fields.
• Strong Python proficiency with NumPy/SciPy relevant ecosystem.
• Experience in software engineering and CI/CD practices.
• Familiarity with open-source project maintenance and release cycles.

Responsibilities

• Maintain and release the MDAnalysis core library and ecosystem.
• Develop and improve User Guide and tutorial infrastructure.
• Manage trajectory formats support (BCIF/MMCIF, Desmond) and test suite modernization.
• Contribute to issue triage, code reviews, and release management in a distributed team.

Skills

Python proficiency

CI/CD practices

Git/GitHub

Open-source software

Technical documentation

Communication in distributed teams

Molecular dynamics software knowledge

Python packaging (PyPI/conda-forge)

Education

PhD in a relevant subject or equivalent

Tools

Git/GitHub

CI/CD tooling

PyPI

conda-forge

OpenMM

GROMACS

MDAnalysis library

Desmond

Job description

and documenting CI/CD pipelines and supporting the MDAKits package ecosystem. The RSE will also improve the MDAnalysis UserGuide and tutorial infrastructure and review community pull requests to reduce review cycle times and improve contributor retention.The post holder will be affiliated to King's College London and work closely with the PI (Dr Micaela Matta), the MDAnalysis Community Manager, and will be supported by a globally distributed team of Core Developers. Day-to-day communication across the team takes place via GitHub, Discord, and regular hybrid meetings.This is a part-time post (28 hours per week, 0.8 FTE), and you will be offered a fixed term contract for 12 months at Grade 6/35 of King's Single Salary Scale, equivalent to 5-years post-PhD.1., PhD qualified in a relevant subject area (e.g. computational chemistry, computational physics, computational materials science, bioinformatics, computer science, or a related discipline), or equivalent professional experience in
research software engineering2, Strong proficiency in Python, including experience with NumPy, SciPy, and the scientific Python ecosystem3. Demonstrable experience with software engineering best practices: version control (Git/GitHub), continuous integration/continuous deployment (CI/CD), and automated testing4. Demonstrable experience with managing or contributing to open-source software projects, including code review, issue triage, and release management5. Ability to write clear technical documentation for both users and developers6. Strong communication skills and ability to work effectively within a distributed, international team1. Demonstrable experience with molecular dynamics simulations or computational chemistry/physics software; knowledge of molecular file formats (PDB, mmCIF, GRO, XTC, DCD, etc.) and simulation engines (GROMACS, AMBER, NAMD, LAMMPS, OpenMM)2. Familiarity with the MDAnalysis library or similar scientific analysis frameworks (e.g. MDTraj, GROMACS tools, VMD)3.
Demonstrable experience with packaging and distribution of Python software (PyPI, conda-forge)4. Demonstrable experience with maintaining open-source software projects5. Experience contributing to or mentoring within open-source communities (e.g. Google Summer of Code) #J-18808-Ljbffr
Jobs in Structural Biology and Related FieldsResearch Software Engineer Job - MDAnalysis software maintainerKings College London, London, United KingdomMDAnalysis is seeking a Research Software Engineer (RSE) to provide dedicated maintenance and development capacity for the MDAnalysis library. This post is funded part-time, 80% FTE by a Software Sustainability Institute Research Software Maintenance Fund (RSMF) grant. The role offers a unique opportunity to have a direct impact on open-source software used by thousands of researchers worldwide across drug discovery, materials science and biophysics.Job DescriptionThe RSE will work across the MDAnalysis codebase on release management, reducing technical debt and maintain interoperability with all major molecular simulation engines. Key deliverables include: maintaining the core library, User Guide and associated ecosystem, implementing support for new trajectory file formats (BCIF/MMCIF, Desmond), modernising the test suite, auditing