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.git-blame-ignore-revs ci #39: Commit 7721c30 pushed by berquist
1m 24s yamlfmt
yamlfmt
1m 24s
pre-commit: Update version of shellcheck that actionlint uses ci #38: Commit 7e04063 pushed by berquist
1m 26s update-actionlint-shellcheck
update-actionlint-shellcheck
1m 26s
Add ORCA/ORCA6.0/commercial_version.out to regressionfiles.yaml ci #37: Commit f8c0b97 pushed by berquist
1m 23s orca/commercial_version
orca/commercial_version
1m 23s
FChk: add (un)converged geometry optimizations using Q-Chem input geo… ci #36: Commit 7cfb932 pushed by berquist
1m 17s fchk-gopt
fchk-gopt
1m 17s
DALTON: specify DALTON-specific SP test ci #35: Commit 0602bdc pushed by berquist
1m 16s more-rotational-constants
more-rotational-constants
1m 16s
ORCA: example of compound job ci #34: Commit 30e752a pushed by berquist
1m 0s 1618-orca-compound-job
1618-orca-compound-job
1m 0s
ORCA: example of compound job ci #33: Commit c2d7996 pushed by berquist
1m 11s 1618-orca-compound-job
1618-orca-compound-job
1m 11s
Gaussian: constrained geometry optimization + frequencies ci #32: Commit a849992 pushed by berquist
2m 27s goodvibes-constrained-geo-opt
goodvibes-constrained-geo-opt
2m 27s
Gaussian: UCCSD(T) output with unexpected functional in metadata ci #31: Commit 0f9feab pushed by berquist
1m 17s 1615-gaussian-metadata-functional
1615-gaussian-metadata-functional
1m 17s
Gaussian: UCCSD(T) output with unexpected methods in metadata ci #30: Commit 9819b18 pushed by berquist
1m 6s 1615-gaussian-metadata-functional
1615-gaussian-metadata-functional
1m 6s
Gaussian: UCCSD(T) output with unexpected methods in metadata ci #29: Commit ff8ea15 pushed by berquist
1m 14s 1615-gaussian-metadata-functional
1615-gaussian-metadata-functional
1m 14s
Nix: explicitly require coreutils (cat), diffutils (diff), and patch ci #28: Commit ebb65cc pushed by berquist
1m 3s nix
nix
1m 3s
pre-commit: check-json ci #27: Commit 1b432db pushed by berquist
1m 26s nix
nix
1m 26s
Add zizmor to CI ci #26: Commit ced7212 pushed by berquist
1m 17s nix
nix
1m 17s
Fix Nix binary cache usage in CI ci #25: Commit 081a925 pushed by berquist
1m 3s nix
nix
1m 3s
Fix Nix binary cache usage in CI ci #24: Commit 24fc279 pushed by berquist
1m 1s nix
nix
1m 1s
pre-commit: switch to rhys/actionlint ci #23: Commit b34ebd1 pushed by berquist
1m 8s nix
nix
1m 8s
Gaussian: constrained geometry optimization + frequencies ci #22: Commit 3e4e644 pushed by berquist
53s goodvibes-constrained-geo-opt
goodvibes-constrained-geo-opt
53s
Gaussian: combined geometry optimization and frequency calculation ci #21: Commit 03144bc pushed by berquist
53s 1080-gaussian-multiple-nuclear-properties
1080-gaussian-multiple-nuclear-properties
53s
ORCA: add unrestricted geometry optimization with miniprint ci #20: Commit c364932 pushed by berquist
49s 1177-orca-unrestricted-geoopt-miniprint
1177-orca-unrestricted-geoopt-miniprint
49s
ORCA: add unrestricted geometry optimization with miniprint ci #19: Commit 15d1d7a pushed by berquist
40s 1177-orca-unrestricted-geoopt-miniprint
1177-orca-unrestricted-geoopt-miniprint
40s
Gaussian: add ESP-based charge examples with replacement radii ci #18: Commit fd208f5 pushed by berquist
37s 1504-gaussian-atomcharges
1504-gaussian-atomcharges
37s
Gaussian: add file from https://github.com/cclib/cclib/issues/1504 ci #17: Commit 9df73a7 pushed by berquist
47s 1504-gaussian-atomcharges
1504-gaussian-atomcharges
47s
Gaussian: smaller examples of NBO in geometry optimization ci #16: Commit ed9b938 pushed by berquist
42s 1576-gaussian-nbo-geom-opt
1576-gaussian-nbo-geom-opt
42s
QChem: TDDFT calculation with 100 states ci #15: Commit a4b833e pushed by berquist
46s 1573-qchem-tddft
1573-qchem-tddft
46s