Thanks to visit codestin.com
Credit goes to gitHub.com

Skip to content

Pull requests: cclib/cclib

New pull request New
27 Open 1,154 Closed
27 Open 1,154 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

chore(deps): update cachix/cachix-action digest to 3ba601f dependencies Pull requests that update a dependency file github_actions Pull requests that update GitHub Actions code
#1735 opened Jan 24, 2026 by renovate bot Loading…
1 task
chore(deps): update shivupa/cclib-ci:py312-edge docker digest to 4fc6f12 dependencies Pull requests that update a dependency file github_actions Pull requests that update GitHub Actions code
#1729 opened Jan 6, 2026 by renovate bot Loading…
1 task
Orca V2 Dev
#1721 opened Dec 10, 2025 by shivupa Loading…
5
Update main branch with master branch
#1715 opened Nov 30, 2025 by berquist • Draft v2.0a2
Serenity: Polarizability parsers Serenity
#1698 opened Nov 8, 2025 by lukas-paetow Loading… v1.9
8
Fix: updated the parser to handle ORCA cube files. methods
#1688 opened Oct 21, 2025 by hanaol Loading… v1.9
17
V2 pint unit management
#1684 opened Oct 15, 2025 by amandadumi Loading…
1
chore(deps): update codecov/codecov-action digest to 671740a dependencies Pull requests that update a dependency file github_actions Pull requests that update GitHub Actions code
#1655 opened Aug 20, 2025 by renovate bot Loading…
1 task
Fix handling of geometry indices for FIleWriter bug io
#1653 opened Aug 14, 2025 by berquist • Draft v1.9
1
2
Add more type annotations maintenance
#1647 opened Aug 1, 2025 by berquist • Draft v1.9
QChem: parse the ALMO-CIS section for excitation quantities QChem regression
#1631 opened Jul 6, 2025 by berquist • Draft v1.9
1
3
Nix: update flake.lock and reenable build in CI maintenance
#1495 opened Oct 20, 2024 by berquist • Draft
2
Attempt to automatically generate tree for parsed data
#1446 opened Jun 24, 2024 by berquist • Draft
5 tasks
v2.0a2
1
allow assigned occupancy to be skipped if present GAMESS regression
#1308 opened Nov 25, 2023 by amandadumi Loading… v2.0
9
added attribute nfrozenatom and altered disps loop to only loop over … feature Gaussian parsers
#1286 opened Oct 10, 2023 by hklem Loading… v2.0
9
Gaussian new attributes and metadata Gaussian
#1269 opened Aug 31, 2023 by jvalegre Loading… v2.0
@oliver-s-lee
153
NWChem new attributes/metadata NWChem parsers
#1215 opened Jun 22, 2023 by amandadumi • Draft
3 of 4 tasks
v2.0
@berquist
29
Add an initial bridge from ccdata to rdkit Mol objects bridge
#1205 opened May 16, 2023 by ghutchis • Draft v2.0
1
@berquist
10
adding metadata dictionary to cjsonwriter io
#1148 opened Jul 24, 2022 by amandadumi Loading… v2.0
15
NWChem additions NWChem parsers
#1143 opened Jul 4, 2022 by jvalegre Loading… v2.0
@amandadumi
26
ORCA fixes and additions ORCA parsers
#1142 opened Jul 4, 2022 by jvalegre Loading… v2.0
@berquist
16
Gaussian fixes and additions Gaussian
#1141 opened Jul 4, 2022 by jvalegre Loading… v2.0
@shivupa
10
carryforward flag switch maintenance
#1126 opened Apr 8, 2022 by amandadumi • Draft v2.0
4
Initial addition of recipes/examples feature
#1118 opened Mar 12, 2022 by berquist • Draft v2.0
@shivupa
1
[WIP] QChem: parse freezing string outputs QChem
#1067 opened Aug 22, 2021 by berquist • Draft v2.0
1
ProTip! What’s not been updated in a month: updated:<2026-01-07.