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Pull requests: cclib/cclib

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Pull requests list

Serenity: Tests
#1681 opened Oct 12, 2025 by lukas-paetow Loading…
1
Population analysis - atomcharges
#1678 opened Oct 10, 2025 by lukas-paetow Loading…
1
Molecular Orbital Information
#1675 opened Oct 8, 2025 by lukas-paetow Loading…
3
Coupled Cluster Total Energies
#1673 opened Oct 6, 2025 by lukas-paetow Loading…
4
SCF targets
#1668 opened Oct 2, 2025 by lukas-paetow Loading…
1
Update codecov/codecov-action digest to 5a10915 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
Parse intrinsic reaction coordinate calculations from Q-Chem feature QChem
#1042 opened May 17, 2021 by berquist • Draft v2.0
1
7
QCSchema: add output writer feature io
#798 opened Feb 17, 2020 by berquist • Draft v2.0
1
15
ProTip! Updated in the last three days: updated:>2025-10-09.