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Pull requests: cclib/cclib

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Pull requests list

Fix IndexError in coordinate extraction and improve robustness of line-ending regression xTB
#1768 opened Apr 15, 2026 by gguanine Loading… v1.9
5
Update codecov/codecov-action action to v6 dependencies Pull requests that update a dependency file github_actions Pull requests that update GitHub Actions code
#1761 opened Mar 26, 2026 by renovate bot Loading…
1 task
1
Lock file maintenance dependencies Pull requests that update a dependency file nix python Pull requests that update Python code
#1739 opened Feb 16, 2026 by renovate bot Loading…
1 task
1
Update shivupa/cclib-ci:py312-edge Docker digest to 4fc6f12 dependencies Pull requests that update a dependency file docs github_actions Pull requests that update GitHub Actions code maintenance
#1729 opened Jan 6, 2026 by renovate bot Loading…
1 task
1
Orca V2 Dev
#1721 opened Dec 10, 2025 by shivupa Member Loading…
5
Update main branch with master branch
#1715 opened Nov 30, 2025 by berquist Member • Draft v2.0a2
Serenity: Polarizability parsers Serenity
#1698 opened Nov 8, 2025 by lukas-paetow Contributor Loading… v1.9
8
V2 pint unit management
#1684 opened Oct 15, 2025 by amandadumi Member Loading…
1
Update codecov/codecov-action digest to 75cd116 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 Member • Draft v1.9
1
2
QChem: parse the ALMO-CIS section for excitation quantities QChem regression
#1631 opened Jul 6, 2025 by berquist Member • Draft v1.9
1
3
Nix: update flake.lock and reenable build in CI maintenance
#1495 opened Oct 20, 2024 by berquist Member • Draft
2
Attempt to automatically generate tree for parsed data
#1446 opened Jun 24, 2024 by berquist Member • Draft
5 tasks
v2.0a2
1
allow assigned occupancy to be skipped if present GAMESS regression
#1308 opened Nov 25, 2023 by amandadumi Member 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 Member • 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 Contributor • Draft v2.0
1
@berquist
10
adding metadata dictionary to cjsonwriter io
#1148 opened Jul 24, 2022 by amandadumi Member 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 Member • Draft v2.0
4
Initial addition of recipes/examples feature
#1118 opened Mar 12, 2022 by berquist Member • Draft v2.0
@shivupa
1
[WIP] QChem: parse freezing string outputs QChem
#1067 opened Aug 22, 2021 by berquist Member • Draft v2.0
1
ProTip! Exclude everything labeled bug with -label:bug.