A project (and object) for storing, manipulating, and converting molecular mechanics data.
active 2023-08-15 → 2026-08-10 (UTC)
Activity over time
Daily event counts in the loaded window
Line chart, 1092 days from 2023-08-15 to 2026-08-10. Pushes: 1,209 total, peak 17 in a day. Pull requests: 596 total, peak 7 in a day. Issues: 382 total, peak 23 in a day. Comments: 1,478 total, peak 35 in a day. Stars: 35 total, peak 2 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 |
|---|---|---|---|---|
| mattwthompson | 2.7K | 1K | 471 | 717 |
| codecov[bot] | 289 | 0 | 0 | 289 |
| pre-commit-ci[bot] | 197 | 116 | 81 | 0 |
| Yoshanuikabundi | 193 | 16 | 8 | 88 |
| j-wags | 185 | 20 | 5 | 76 |
| IAlibay | 75 | 0 | 2 | 45 |
| pbuslaev | 62 | 10 | 4 | 30 |
| lilyminium | 53 | 4 | 2 | 28 |
| timbernat | 46 | 7 | 3 | 25 |
| review-notebook-app[bot] | 36 | 0 | 0 | 36 |
| mrshirts | 24 | 0 | 0 | 23 |
| SimonBoothroyd | 20 | 0 | 0 | 11 |
| davidlmobley | 14 | 0 | 0 | 13 |
| PEFrankel | 14 | 4 | 2 | 4 |
| dependabot[bot] | 12 | 3 | 7 | 2 |
| GregorySchwing | 12 | 0 | 0 | 9 |
| jameseastwood | 11 | 0 | 1 | 1 |
| wutobias | 11 | 0 | 1 | 6 |
| ntBre | 10 | 0 | 1 | 2 |
| benjamindjensen | 10 | 0 | 3 | 7 |
Recent activity
Latest issues, pull requests and releases
- Issue comment#1453mattwthompson2026-04-28 18:33`_clear_caches` can raise an error depending on state of python session
- Issue comment#1484mattwthompson2026-04-20 22:31Improve charge provenance logging with large molecule(s)
- Issue comment#1489codecov[bot]2026-04-20 19:07[pre-commit.ci] pre-commit autoupdate
- Pull request#1487mattwthompson2026-04-16 23:15
- Issue#1480jameseastwood2026-04-13 23:09Box vectors are are not consistently converted after being set
- Issue#1479j-wags2026-04-10 18:22Charge provenance logging
- Issue#1480j-wags2026-04-10 18:12Box vectors are are not consistently converted after being set
- Pull request#1481mattwthompson2026-04-10 14:07
- Issue comment#1479IAlibay2026-04-10 08:34Charge provenance logging
- Pull request#1423mattwthompson2026-04-08 00:39
- Pull request#1477mattwthompson2026-04-03 22:13
- Issue comment#1468codecov[bot]2026-03-23 23:03DOC: Update charge assignment hierarchy docs for NAGL charges
- Issue#1467lilyminium2026-03-18 23:05NAGLCharges is not in the charge assignment hierarchy documentation
- Issue#1461jameseastwood2026-03-09 23:53Spurious warning if using vsite force field and charge_from_molecules=[]
- Issue comment#1462codecov[bot]2026-03-09 23:07Fix behavior of `charge_from_molecules` being empty
- Issue#1461j-wags2026-03-09 19:32Spurious warning if using vsite force field and charge_from_molecules=[]
- Issue comment#1459mattwthompson2026-03-09 12:14Migrate Pixi config from `pyproject.toml` to `pixi.toml`
- Issue#1450mattwthompson2026-03-06 18:15Some caches not invalidated after parameter re-assignment
- Releasemattwthompson2026-03-02 23:480.5.2
- Issue#1453mattwthompson2026-03-02 21:23`_clear_caches` can raise an error depending on state of python session
- Issue comment#1450atravitz2026-02-27 21:47Some caches not invalidated after parameter re-assignment
- Issue#1433mattwthompson2026-02-27 04:23Applied parameters not always updated when `Colletion.set_force_field_parameters` is used
- Pull request#1434mattwthompson2026-02-27 04:23
- Issue#1451mattwthompson2026-02-27 04:12Run code snippets in CI
- Issue#1433j-wags2026-02-26 22:50Applied parameters not always updated when `Colletion.set_force_field_parameters` is used
Totals cover only the window loaded into ClickHouse and count events, not GitHub's lifetime totals — 35 stars here means stars gained during the window, not the repo's star count.