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Pull requests: cclib/cclib

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Pull requests list

Fixes and additions for xTB bug parsers xTB
#1847 opened Jun 30, 2026 by oliver-s-lee Contributor Loading… v1.9
6
pyproject.toml: Make licensing conformant to PEP 639 maintenance
#1775 opened May 2, 2026 by berquist Member Loading… v1.9.1
1
chore(deps): 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
Update main branch with master branch
#1715 opened Nov 30, 2025 by berquist Member • Draft v2.0a2
V2 pint unit management
#1684 opened Oct 15, 2025 by amandadumi Member Loading…
8
QChem: parse the ALMO-CIS section for excitation quantities QChem regression
#1631 opened Jul 6, 2025 by berquist Member • Draft v1.9.1
1
3
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
Parse intrinsic reaction coordinate calculations from Q-Chem feature QChem
#1042 opened May 17, 2021 by berquist Member • Draft v2.0
1
7
QCSchema: add output writer feature io
#798 opened Feb 17, 2020 by berquist Member • Draft v2.0
1
16
ProTip! Exclude everything labeled bug with -label:bug.