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.gitignore

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# ignore coverage files
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.coverage*
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!.coveragerc
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.noseids
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htmlcov
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# ignore trajectory offset caches
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.adk_oplsaa.trr_offsets.pkl

AI_POLICY.md

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# 🤖 MDAnalysis AI-generated contributions policy 🤖
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### Version: 1.0 (2026-02-03)
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### License: [CC-BY-4.0](https://creativecommons.org/licenses/by/4.0/)
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This document defines the [MDAnalysis organization's](https://github.com/MDAnalysis/) policy regarding AI-generated content. This policy applies to all aspects of the MDAnalysis project, including all the GitHub repositories under the organization.
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For the purposes of this document, _content_ is defined as any contribution to the MDAnalysis organization, both code and non-code, including but not limited to:
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- Code submitted for inclusion in MDAnalysis, or other organization-owned repositories
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- Documentation of any kind
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- Communication content (e.g. issues, discussions, pull request descriptions, and reviews)
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We recognize that the use of AI in open source software raises many difficult questions and acknowledge that views, approaches, and technical capabilities are rapidly changing.
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We invite comments and further discussion (via our [discussion channels](https://www.mdanalysis.org/pages/community/)) and expect to periodically review this policy.
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## Policy overview
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MDAnalysis does not accept any substantial uses of AI-generated content in contributions.
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AI tools may be used in limited cases, for example when it is used for small amounts of AI-assisted code (e.g. autocompletion using copilot, cursor, etc...)
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or for language translation purposes. **Such uses must always be declared.**
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## Policy details
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### 0. AI usage must always be declared
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All contributions must be fully transparent about any AI usage. Failure to disclose AI use (e.g. in pull request description details)
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may be queried by other developers and may be considered non-compliance with this policy.
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If we suspect that AI tools were used as part of a contribution, MDAnalysis developers may ask you for clarification.
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Please do not take offense if this happens to you, distinguishing between AI-generated and human-authored content is increasingly difficult!
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### 1. Fully generated code is not allowed
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Fully AI-generated contributions, such as content generated by prompting a large language model (e.g. claude code or chatgpt) or produced by any agentic AI system are not permitted in MDAnalysis.
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Some limited exceptions are described in sections #2 and #3 for integrated development environments (IDEs) and language translation.
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### 2. Limited AI assistance exemption: IDEs and autocompletion
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AI tools are now so deeply integrated into many modern development environments, and it may be impractical to avoid them entirely.
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We recognise that this is particularly true for modern integrated development environments (IDEs), which may use AI to power features like autocompletion.
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In these limited cases of code generation, typically ranging from a single variable to a couple of lines of code,
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AI assitance is deemed acceptable. However, if code generation exceeds minimal, sporadic amounts (e.g. repeated or large multi-line blocks),
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it would be considered fully AI-generated and, as defined in section #1, is not acceptable.
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As per section #0, it is your responsibility to report the extent of AI assitance you used.
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### 3. Limited AI assistance exemption: language translation
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MDAnalysis aims to foster an inclusive environment for all contributors and users. We recognise that language barrier can limit participation
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in open-source projects, particularly for non-native English speakers.
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Whilst we prefer you communicate with us in your own words (and languages if needed), we acknowledge that AI-based translation tools may sometimes
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be necessary for communicating in issues / discussions. If such tools are used, we ask you to disclose their use and purpose.
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### 4. Contributors are responsible authors and must be aware of, and declare, any derivate work
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Contributors are responsible for the content and provenance of every aspect of their contribution, including any design decisions.
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Contributors must be aware of whether their work derives from external sources / codebases and must declare any derivative work.
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### 5. Human reviewers are required
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All code merged into MDAnalysis repositories must be reviewed by a human reviewer. Instructions / suggestions from human reviewers always take precedence over those of non-human reviewers.
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### 6. Consequences for failure to comply to this policy
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Any failures to comply with this policy should be reported to the MDAnalysis core developers through
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our [standard communications channels](https://www.mdanalysis.org/pages/community/#ask-questions--get-help) or email to mdanalysis@numfocus.org .
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The core developers may enforce this policy through a range of actions, which may include restricting or banning individuals from future contributions.
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There is a zero tolerance policy for intentionally failing to disclose or misrepresenting the extent of AI usage.
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## Acknowledgements
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We acknowledge the [Kornia AI policy](https://github.com/kornia/kornia/blob/main/AI_POLICY.md) and discussions
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within the [Scientific Python Community](https://discuss.scientific-python.org/t/a-policy-on-generative-ai-assisted-contributions/1702/18)
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for providing guidance and insight in shaping this policy.

benchmarks/asv.conf.json

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"scipy": [],
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"six": [],
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"pytest": [],
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"nose": [],
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"mock": [],
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"MDAnalysisTests": [],
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},

package/AUTHORS

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- Raúl Lois-Cuns
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- Pranay Pelapkar
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- Shreejan Dolai
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- Kushagar garg
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- Tanisha Dubey
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- Brady Johnston
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2026
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- Mohammad Ayaan
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- Khushi Phougat
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- Kushagar Garg
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External code
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-------------

package/CHANGELOG

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* MOL2Parser now reads unit cell dimensions from @<TRIPOS>CRYSIN records (Issue #3341)
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Enhancements
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* Adds support for parsing `.tpr` files produced by GROMACS 2026.0
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* Enables parallelization for analysis.diffusionmap.DistanceMatrix
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(Issue #4679, PR #4745)
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package/MDAnalysis/topology/TPRParser.py

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133 28 2024.1 yes
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137 28 2025.0 yes
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========== ============== ==================== =====
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.. [*] Files generated by the beta versions of Gromacs 2020 are NOT supported.

package/MDAnalysis/topology/tpr/setting.py

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)
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# Some constants

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