Python tools for automating routine tasks encountered when running quantum chemistry computations.
active 2023-08-17 → 2026-06-03 (UTC)
Activity over time
Daily event counts in the loaded window
Line chart, 1022 days from 2023-08-17 to 2026-06-03. Pushes: 197 total, peak 8 in a day. Pull requests: 0 total, peak 0 in a day. Issues: 8 total, peak 2 in a day. Comments: 22 total, peak 3 in a day. Stars: 22 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
Recent activity
Latest issues, pull requests and releases
- Issue comment#30joegair2025-12-03 16:07not parsing silicon
- Issue comment#29ajs997782025-11-20 19:43Issue with --route
- Issue comment#28ajs997782025-08-09 22:14X as a Dummy atom/Input.py
- Issue comment#26ajs997782025-02-11 23:46makeInput.py
- Issue#27joegair2025-02-09 10:42libXC functional bug
- Issue comment#24joegair2025-02-07 10:49printFreq.py
- Issue comment#24ajs997782025-02-03 22:16printFreq.py
- Issue comment#25ajs997782025-02-03 22:13unique.py
- Issue comment#25ajs997782025-02-03 21:42unique.py
- Issue comment#25joegair2025-02-02 18:24unique.py
- Issue#25joegair2025-02-02 16:48unique.py
- Issue#24joegair2025-02-02 15:54printFreq.py
- Issue#23joegair2025-02-01 21:58feature request for grabThermo.py
- Issue comment#22joegair2025-02-01 21:54file writer bug
- Issue comment#22ajs997782025-01-07 21:48file writer bug
- Issue comment#21swheele22024-09-10 23:48Many CLS no longer read from STDIN
- Issue comment#21swheele22024-09-10 23:04Many CLS no longer read from STDIN
- Issue comment#21ajs997782024-09-10 22:23Many CLS no longer read from STDIN
- Issue#21swheele22024-09-07 03:59Many CLS no longer read from STDIN
- Issue comment#20ajs997782024-04-01 17:34Gaussian 16 log file doesn't parse correctly
- Issue#20Kuslik2024-03-30 21:50Gaussian 16 log file doesn't parse correctly
- Issue comment#19Senppoa2023-10-16 13:00I failed map ligands in a purely organic system.
- Issue comment#19ajs997782023-10-13 18:36I failed map ligands in a purely organic system.
- Issue comment#19Senppoa2023-10-13 08:25I failed map ligands in a purely organic system.
- Issue comment#19ajs997782023-10-11 07:37I failed map ligands in a purely organic system.
Totals cover only the window loaded into ClickHouse and count events, not GitHub's lifetime totals — 22 stars here means stars gained during the window, not the repo's star count.