This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
active 2023-09-13 → 2026-01-06 (UTC)
Activity over time
Daily event counts in the loaded window
Line chart, 847 days from 2023-09-13 to 2026-01-06. Pushes: 56 total, peak 20 in a day. Pull requests: 10 total, peak 2 in a day. Issues: 37 total, peak 5 in a day. Comments: 55 total, peak 6 in a day. Stars: 47 total, peak 11 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 |
|---|---|---|---|---|
| RiesBen | 81 | 50 | 0 | 20 |
| philbiggin | 26 | 6 | 4 | 13 |
| Nithishwer | 11 | 0 | 2 | 3 |
| raweru | 7 | 0 | 1 | 2 |
| RobertArbon | 6 | 0 | 3 | 3 |
| vecos1990 | 4 | 0 | 0 | 2 |
| TakumiHirao | 3 | 0 | 0 | 1 |
| IAlibay | 3 | 0 | 0 | 2 |
| prateekrai18 | 2 | 0 | 0 | 1 |
| lake-chao | 2 | 0 | 0 | 1 |
| NiklasTR | 2 | 0 | 0 | 1 |
| athar91 | 2 | 0 | 0 | 2 |
| ThilibanManivarma | 1 | 0 | 0 | 1 |
| labeln | 1 | 0 | 0 | 0 |
| DAlvGar | 1 | 0 | 0 | 0 |
| amara86 | 1 | 0 | 0 | 0 |
| ErikZhang-9762 | 1 | 0 | 0 | 1 |
| nvthaomy | 1 | 0 | 0 | 0 |
| Shubhangi1397 | 1 | 0 | 0 | 0 |
| wryu94 | 1 | 0 | 0 | 1 |
Recent activity
Latest issues, pull requests and releases
- Issue comment#47philbiggin2025-12-19 15:39Error in system building
- Issue comment#47philbiggin2025-12-19 15:25Error in system building
- Issue comment#47vecos19902025-12-19 15:19Error in system building
- Issue comment#47philbiggin2025-12-19 08:41Error in system building
- Issue#47vecos19902025-12-18 21:49Error in system building
- Issue#45TIAN2982025-09-22 06:52Error in building preparation structures(.itp,.top,.gro)
- Issue comment#43vecos19902025-07-31 13:11Stuck in the CyclophilinD_min example
- Issue#44vecos19902025-07-30 16:45Error when running the ABFE
- Issue comment#43aniketsh2025-04-28 15:00Stuck in the CyclophilinD_min example
- Issue comment#43philbiggin2025-04-24 08:58Stuck in the CyclophilinD_min example
- Issue comment#43RiesBen2025-04-21 16:32Stuck in the CyclophilinD_min example
- Issue comment#43RiesBen2025-04-15 07:07Stuck in the CyclophilinD_min example
- Issue comment#43philbiggin2025-04-12 09:23Stuck in the CyclophilinD_min example
- Issue comment#43athar912025-04-11 17:51Stuck in the CyclophilinD_min example
- Issue comment#43philbiggin2025-04-11 17:18Stuck in the CyclophilinD_min example
- Issue comment#43athar912025-04-10 17:42Stuck in the CyclophilinD_min example
- Issue comment#37philbiggin2025-03-27 08:31deps fix
- Pull request#37philbiggin2025-03-27 08:30
- Issue comment#39wryu942025-03-26 20:43The workflow seems to stop without completing the calculations.
- Issue#42labeln2025-03-06 04:07environment_pinnedVersions.yml errors
- Issue comment#39ThilibanManivarma2025-02-21 03:43The workflow seems to stop without completing the calculations.
- Issue#41nvthaomy2025-01-23 23:17Custom lambda values and FEP for charged ligands
- Issue comment#40TakumiHirao2025-01-22 00:42How can we perform mdrun with gpus ?
- Issue comment#40RiesBen2025-01-17 05:53How can we perform mdrun with gpus ?
- Issue#40TakumiHirao2025-01-17 05:18How can we perform mdrun with gpus ?
Totals cover only the window loaded into ClickHouse and count events, not GitHub's lifetime totals — 47 stars here means stars gained during the window, not the repo's star count.