A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.
active 2025-09-09 → 2026-05-26 (UTC)
Activity over time
Daily event counts in the loaded window
Line chart, 260 days from 2025-09-09 to 2026-05-26. Pushes: 66 total, peak 3 in a day. Pull requests: 49 total, peak 6 in a day. Issues: 27 total, peak 3 in a day. Comments: 169 total, peak 14 in a day. Stars: 109 total, peak 16 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 |
|---|---|---|---|---|
| scal444 | 191 | 57 | 37 | 64 |
| evasnow1992 | 100 | 9 | 8 | 32 |
| greptile-apps[bot] | 98 | 0 | 0 | 63 |
| pechersky | 7 | 0 | 0 | 3 |
| volgin | 4 | 0 | 2 | 1 |
| stslxg-nv | 4 | 0 | 1 | 1 |
| SabariKumar | 2 | 0 | 0 | 0 |
| cab-tokoron | 2 | 0 | 0 | 1 |
| IgnacioJPickering | 2 | 0 | 1 | 0 |
| FinnOD | 1 | 0 | 0 | 0 |
| CLG68 | 1 | 0 | 0 | 1 |
| ethanev | 1 | 0 | 0 | 0 |
| moradza | 1 | 0 | 0 | 1 |
| Yannlefrancois | 1 | 0 | 0 | 0 |
| brandon-oai | 1 | 0 | 0 | 1 |
| jspeckman1845 | 1 | 0 | 0 | 1 |
Recent activity
Latest issues, pull requests and releases
- Issue comment#177greptile-apps[bot]2026-05-19 00:50Perf & correctness fixes: RMSD warp-shuffle, TFD precision, eigensolver persistence, similarity cache, BFGS sign fix, fused Butina sync reduction
- Pull request#173scal4442026-05-13 23:23
- Pull request#164scal4442026-05-06 22:20
- Issue#161scal4442026-05-06 19:04Improve apply_copyright.sh to do year ranges
- Issue comment#153greptile-apps[bot]2026-04-30 21:31Add python ETKDG benchmark
- Issue comment#143greptile-apps[bot]2026-04-27 17:32Sample SMILES/pickle inputs randomly in substruct benchmark
- Issue comment#135greptile-apps[bot]2026-04-23 22:53TFD kernels: resolve divergence investigation TODOs with ncu findings
- Pull request#135evasnow19922026-04-23 22:52
- Pull request#135evasnow19922026-04-23 22:52
- Issue comment#127greptile-apps[bot]2026-04-16 23:15TFD Draft
- Issue comment#118greptile-apps[bot]2026-03-24 22:27Consolidate benchmark timing wrappers into shared utility
- Pull request#115evasnow19922026-03-23 22:17
- Pull request#113scal4442026-03-20 18:57
- Issue#106volgin2026-03-07 15:12MMFFOptimizeMoleculesConfs crashes entire batch when one molecule lacks MMFF params
- Issue comment#105volgin2026-03-07 05:17Add GPU-accelerated conformer RMSD matrix computation
- Pull request#104volgin2026-03-06 23:03
- Issue comment#103greptile-apps[bot]2026-03-06 22:12Validate batchesPerGpu in HardwareOptions rather than individual callers
- Pull request#103volgin2026-03-06 22:09
- Issue comment#101evasnow19922026-03-05 18:19Add user instruction to adjust cuda-version dependency during install if not running cuda 13
- Pull request#100evasnow19922026-02-26 23:20
- Issue comment#99greptile-apps[bot]2026-02-23 18:27admin/distribute: add unzip/merge scripts and improve conda verification
- Pull request#99evasnow19922026-02-23 18:25
- Issue#95SabariKumar2026-02-18 20:10Conda-forge build for 0.4.0 release
- Issue comment#95scal4442026-02-18 20:09Conda-forge build for 0.4.0 release
- Pull request#94scal4442026-02-17 19:37
Totals cover only the window loaded into ClickHouse and count events, not GitHub's lifetime totals — 109 stars here means stars gained during the window, not the repo's star count.