Research Software Engineer Job - MDAnalysis software maintainer

Jobs in Structural Biology and Related Fields

Research Software Engineer Job - MDAnalysis software maintainer

Kings College London, London, United Kingdom

MDAnalysis 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 Description

The 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 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 engineering
• 2. Strong proficiency in Python, including experience with NumPy, SciPy, and the scientific Python ecosystem
• 3. Demonstrable experience with software engineering best practices: version control (Git/GitHub), continuous integration/continuous deployment (CI/CD), and automated testing
• 4. Demonstrable experience with managing or contributing to open-source software projects, including code review, issue triage, and release management
• 5. Ability to write clear technical documentation for both users and developers
• 6. Strong communication skills and ability to work effectively within a distributed, international team

• 1. 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 projects
• 5. Experience contributing to or mentoring within open-source communities (e.g. Google Summer of Code)