Update release policy

.github/PULL_REQUEST_TEMPLATE/data_submission.md

@@ -1,14 +1,22 @@
 # Pull Request Template: Benchmark Data Submission
 
-Only one of the following check lists need be used.
+Only one of the system check lists below need be used.
 
-## New System Checklist
+## Change level
+- [ ] `major`: changes existing data
+- [ ] `minor`: additive (new system, charge set)
+- [ ] `bug`: fix, script, docs
+
+See [RELEASE.md](../../RELEASE.md) for more details.
+
+## System Checklist
 
 Please ensure the following criteria are met before submitting the PR:
 
+- [ ] Labeled PR with version level `major`, `minor`, or `bug`
+- [ ] [CHANGELOG.md](../../CHANGELOG.md) updated under `Unreleased`
 - [ ] **Data Format**: All files are in the expected format as outlined in `openfe_benchmarks/data/benchmark_systems/README.md`.
 - [ ] A `ligand.sdf` file is present
-- [ ] The `charge_molecules.py` file was run using the `conda-lock_linux-64.yml` env on `ligands.sdf`
 - [ ] (If appropriate) A `protein.pdb` file is present for binding free energy calculations (BFE)
 - [ ] (If appropriate) The `charge_molecules.py` file was run using the `conda-lock_linux-64.yml` env on `cofactors.sdf`
 - [ ] (If appropriate) Produce ligand network for RFE calculations
@@ -19,15 +27,4 @@ Please ensure the following criteria are met before submitting the PR:
 - [ ] Ensure this new system_group/system_name is represented in `benchmark_system_indexing.yml`
 - [ ] If there is a new partial charge method, it must be added to PARTIAL_CHARGE_TYPES in `_benchmark_systems.py`
 
-## Update System Checklist
-
-Please ensure the following criteria are met before submitting the PR:
-
-- [ ] **Data Format**: All files are in the expected format as outlined in `openfe_benchmarks/data/benchmark_systems/README.md`.
-- [ ] (If appropriate) The `charge_molecules.py` file was run using the `conda-lock_linux-64.yml` env on `ligands.sdf`
-- [ ] (If appropriate) The `charge_molecules.py` file was run using the `conda-lock_linux-64.yml` env on `cofactors.sdf`
-- [ ] (If appropriate) Produce ligand network for RFE calculations
-- [ ] **Documentation**: A `PREPARATION_DETAILS.md` file includes a changelog of date and what was changed in the system
-- [ ] If there is a new partial charge method, it must be added to PARTIAL_CHARGE_TYPES in `_benchmark_systems.py`
-
 Thank you for contributing to the OpenFE Benchmarks!

.github/pull_request_template.md

@@ -1,36 +1,25 @@
-# Pull Request Template: Benchmark Results Submission
+# Benchmark Results Submission
 
 ## Description
-[Provide a brief description of this benchmark submission, including what systems were calculated and any notable features]
+<!-- Systems calculated, single experiment, notable settings. -->
 
-## Required Files Checklist
 
-Please ensure the following files are present in your submission directory:
+## Change level:
+See [RELEASE.md](../RELEASE.md).
+- [ ] `major`: changes existing data
+- [ ] `minor`: additive
+- [ ] `bug`: fix, script, docs, new results
 
-- [ ] **`submission.yaml`**: Complete metadata file with all required fields using `openfe_benchmarks/scripts/prepare_metadata_submission.py`
-- [ ] **`computational_results.json.bz2`**: Compressed results file using `openfe_benchmarks/scripts/generate_results_archives.py`
-- [ ] **Archive DOI**: Results uploaded to long-term archive (Zenodo, etc.) with DOI included in submission.yaml
+## Submission
+- [ ] Labeled PR with version level `major`, `minor`, or `bug`
+- [ ] `submission.yaml` made with `openfe_benchmarks/scripts/prepare_metadata_submission.py`
+- [ ] `computational_results.json.bz2` made with `openfe_benchmarks/scripts/generate_results_archives.py`
+- [ ] Single experiment; settings differing from OpenFE defaults described in `summary` of this PR submission
+- [ ] [CHANGELOG.md](../../CHANGELOG.md) updated under `Unreleased`
 
-## Validation Checklist
+## Checked by CI
+- `submission.yaml` is valid and loads
+- `submission_id` matches directory name and is unique
+- Results file exists at the path in `results`
 
-- [ ] **YAML validation**: `submission.yaml` is valid YAML and loads without errors
-- [ ] **ID consistency**: `submission_id` in YAML matches directory name
-- [ ] **Results file exists**: Compressed results file exists at path specified in `results` field
-- [ ] **Archive accessible**: DOI resolves and archive is publicly accessible
-- [ ] **Network keys valid**: AlchemicalNetwork keys in `benchmark_data` are valid
-- [ ] **Calculation type valid**: Type matches actual calculations performed
-- [ ] **No duplicate submission_id**: This submission_id is unique in the repository
-- [ ] **Single experiment**: This submission contains results from a single experiment (not multiple experiments combined) and details of the experiment are clearly described in the metadata (see summary field)
-- [ ] **Settings and parameters**: All noteable settings differences from default OpenFE settings are clearly described in the metadata (see summary field) also consider adding a tag in the tags field
-
-## Testing
-
-- [ ] CI validation checks pass
-
-## Additional Notes
-
-[Any additional context, special considerations, or notes about this submission]
-
----
-
-Thank you for contributing to the OpenFE Benchmarks!
+## Notes

CHANGELOG.md

@@ -0,0 +1,21 @@
+# Changelog
+
+Format follows [Keep a Changelog](https://keepachangelog.com/en/1.1.0/). Versioning follows [RELEASE.md](RELEASE.md).
+
+Each PR adds one line under `Unreleased`, in the matching section, ending with the PR number and its level ([major], [minor], or [bug]):
+`- [minor] Description (#123)`
+
+Sections: **Added** (new data or features), **Changed** (changes to existing data or behavior; usually major), **Fixed** (bug fixes, new results, non-data changes), **Removed**.
+
+## [Unreleased]
+
+### Added
+
+- [major] Initial tagged release. No changelog was kept before this version; see `git log v1.0.0`.
+
+### Changed
+
+### Fixed
+
+### Removed
+

RELEASE.md

@@ -0,0 +1,28 @@
+# Release Policy of OpenFE-Benchmarks
+
+OpenFE-Benchmarks uses **Data-SemVer**: semantic versioning applied to published benchmark data, where "breaking" means breaking for someone consuming the data.
+
+- Version format is `X.Y.Z`, which is PEP 440 compliant.
+- Releases are git tags `vX.Y.Z` on `main`.
+
+## Version levels
+
+| Level | Meaning | Examples |
+|---|---|---|
+| **X** (major) | Changes to existing data; not backward compatible | Editing or removing values in an existing benchmark data system; renaming or removing `submission.yaml` fields |
+| **Y** (minor) | Independent additions; backward compatible | New datasets or systems; new charge sets; new results submission; new optional fields or script features |
+| **Z** (bug) | Fixes and changes that do not alter published data | Script fixes, docs, CIs |
+
+Tie-breaker: if a change fits more than one level, use the highest.
+
+## Process
+
+1. The PR author picks the level and labels the PR `major`, `minor`, or `bug`.
+2. The PR author adds an entry under `Unreleased` in [CHANGELOG.md](CHANGELOG.md).
+3. At release time, maintainers cut a release by moving `Unreleased` into a dated `X.Y.Z` section and tagging `vX.Y.Z` on `main`.
+
+Note: Major changes may be submitted as PRs but are not merged without agreement between the Science Team Leads for both OpenFE and OpenFF.
+
+## Zenodo and citation
+
+Citation and DOI are obtained from Zenodo / GitHub integration for each `vX.Y.Z` tag.