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Pull requests list

Update pre-commit hook astral-sh/ruff-pre-commit to v0.12.5 dependencies Pull requests that update a dependency file pre-commit
#1641 opened Jul 24, 2025 by renovate bot Loading…
1 task
Avoid InvalidVersion when parsing orca with -f.N version suffix
#1640 opened Jul 24, 2025 by ktns Loading…
Update MOPAC test data to MOPAC 23 output format
#1637 opened Jul 14, 2025 by nikkhilaaryan Loading…
3 of 4 tasks
2
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
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