Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
active 2024-09-16 → 2026-07-06 (UTC)
Activity over time
Daily event counts in the loaded window
Line chart, 659 days from 2024-09-16 to 2026-07-06. Pushes: 127 total, peak 8 in a day. Pull requests: 49 total, peak 7 in a day. Issues: 42 total, peak 12 in a day. Comments: 132 total, peak 9 in a day. Stars: 5 total, peak 1 in a day.
- Pushes
- Pull requests
- Issues
- Comments
- Stars
Stars, PRs, issues and forks are under-captured in the later part of this window. GH Archive progressively stopped capturing non-push events during 2026 — −95% or worse by the end of the window. Every series here except Pushes fades for that reason, so a decline above reflects the archive, not this repository. Pushes stay reliable throughout, so read them, and the contributor counts derived from them, as the real signal. Data health has the measurements.
Top contributors
Pushes, PRs, issues, reviews and comments — stars and forks excluded, so this is contribution rather than popularity
| Contributor | Contributions | Pushes | PRs | Comments |
|---|---|---|---|---|
| ijpulidos | 209 | 76 | 23 | 59 |
| IAlibay | 80 | 9 | 8 | 35 |
| mikemhenry | 32 | 7 | 7 | 11 |
| pre-commit-ci[bot] | 32 | 27 | 5 | 0 |
| jthorton | 18 | 4 | 3 | 5 |
| codecov[bot] | 14 | 0 | 0 | 14 |
| dotsdl | 8 | 2 | 1 | 3 |
| pep8speaks | 3 | 0 | 0 | 3 |
| jameseastwood | 3 | 0 | 0 | 2 |
| atravitz | 1 | 0 | 0 | 0 |
| ethanholz | 1 | 0 | 1 | 0 |
| sukritsingh | 1 | 0 | 0 | 0 |
Recent activity
Latest issues, pull requests and releases
- Issue comment#70ijpulidos2026-04-08 00:27NonEquilibrium switching protocol implementation
- Issue comment#44ijpulidos2026-01-07 23:36Enable extending NonEquilibriumCyclingProtocols
- Pull request#135ijpulidos2025-12-29 22:47
- Issue comment#135codecov[bot]2025-12-29 20:43Organize tyk2 test data
- Issue#73ijpulidos2025-12-23 04:22Allow for ProteinComponent as alchemical component
- Issue#76ijpulidos2025-12-23 04:22Change handling of alchemical molecules away from "alchemical_small_molecules"
- Issue#7ijpulidos2025-12-23 04:22Protein mutation protocol implementation
- Issue#72ijpulidos2025-12-23 04:22Update SetupUnit phase detection
- Issue#75ijpulidos2025-12-23 04:22Test cases for protein mutation protocol
- Issue#77ijpulidos2025-12-23 04:22Refactor setup unit to work with protein mutation protocol
- Issue comment#74ijpulidos2025-12-23 04:19Create a ProteinMapping subclass
- Issue comment#72ijpulidos2025-12-23 03:58Update SetupUnit phase detection
- Issue comment#132codecov[bot]2025-12-19 22:03Protein mutation protocol
- Issue#126atravitz2025-12-04 00:51Fix/recover self-hosted GPU CI
- Issue comment#130ijpulidos2025-11-06 20:52using `GufeQuantity` instead of deprecated OpenFF models
- Issue#131ijpulidos2025-11-06 20:50Migrate to full pydantic 2 support
- Issue comment#129mikemhenry2025-10-17 22:21[DNM] Make self-hosted GPU workflow run again
- Issue comment#129mikemhenry2025-10-17 22:20[DNM] Make self-hosted GPU workflow run again
- Issue comment#129ijpulidos2025-10-17 18:47[DNM] Make self-hosted GPU workflow run again
- Issue comment#127codecov[bot]2025-10-06 19:37[pre-commit.ci] pre-commit autoupdate
- Pull request#127pre-commit-ci[bot]2025-10-06 19:29
- Issue comment#106ijpulidos2025-09-24 23:44Protein mutation support in Neq Cycling Setup Unit
- Issue comment#106codecov[bot]2025-09-24 23:41Protein mutation support in Neq Cycling Setup Unit
- Issue comment#106ijpulidos2025-09-17 03:00Protein mutation support in Neq Cycling Setup Unit
- Issue comment#126mikemhenry2025-08-26 14:38Fix/recover self-hosted GPU CI
Totals cover only the window loaded into ClickHouse and count events, not GitHub's lifetime totals — 5 stars here means stars gained during the window, not the repo's star count.