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Update pre-commit hook tombi-toml/tombi-pre-commit to v1.8.0
#1929renovate[bot] opened Oct 10, 2026Bot1 task
Update dependency python to 3.15.*
#1928renovate[bot] opened Oct 10, 2026Bot1 task
Handle embedded PySCF basis sets in cclib2pyscf metadata
#1927barlowa124 opened Oct 9, 2026
Update actions/upload-artifact digest to cf430e0
#1926renovate[bot] opened Oct 7, 2026Bot1 task
Update actions/download-artifact digest to 9000827
#1925renovate[bot] opened Oct 7, 2026Bot1 task
ccget: add --version flag
#1924elementeproductions-code opened Oct 7, 2026
fix: fix for PySCF erroneously setting success to True in a TD calc using a non-converged wavefunction
#1923oliver-s-lee opened Oct 7, 2026Contributor
1
Update dependency ubuntu to v26
#1908renovate[bot] opened Sep 18, 2026Bot1 task
Update pre-commit hook zizmorcore/zizmor-pre-commit to v1.30.1
#1903renovate[bot] opened Aug 30, 2026Bot1 task
1
ORCA - add some test files for 6.1
#1902ATenderholt opened Aug 29, 2026Contributor
1
Update changelog for 1.9
#1899berquist opened Aug 22, 2026Member v1.9
1
Adding Q-Chem 7 sample outputs and Q-Chem NBO samples
#1881shannonhouck opened Jul 29, 2026 v1.9.1
3
Update pre-commit hook astral-sh/ruff-pre-commit to v0.17.0
#1868renovate[bot] opened Jul 23, 2026Bot1 task v1.9.1
1
V2 scripts and IO
#1857shivupa opened Jul 15, 2026Member v2.0a2
16
Fixes and additions for xTB
#1847oliver-s-lee opened Jun 30, 2026Contributor v1.9.1
6
Lock file maintenance
#1739renovate[bot] opened Feb 16, 2026Bot1 task
V2 pint unit management
#1684amandadumi opened Oct 15, 2025Member
13
QChem: parse the ALMO-CIS section for excitation quantities
#1631berquist opened Jul 6, 2025Member v1.9.1
3
Attempt to automatically generate tree for parsed data
#1446berquist opened Jun 24, 2024Member5 tasks v2.0a2
1
allow assigned occupancy to be skipped if present
#1308amandadumi opened Nov 25, 2023Member v2.0
9
added attribute nfrozenatom and altered disps loop to only loop over …
#1286hklem opened Oct 10, 2023 v2.0
9
Gaussian new attributes and metadata
#1269jvalegre opened Aug 31, 2023 v2.0
153
NWChem new attributes/metadata
#1215amandadumi opened Jun 22, 2023Member3 of 4 tasks v2.0
29
Add an initial bridge from ccdata to rdkit Mol objects
#1205ghutchis opened May 16, 2023Contributor v2.0
10
adding metadata dictionary to cjsonwriter
#1148amandadumi opened Jul 24, 2022Member v2.0
15

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