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Add reference-calibrated redox potentials (#129) Python application #245: Commit 145f387 pushed by galjos
2m 45s main
main
2m 45s
Add reference-calibrated redox potentials Python application #244: Pull request #129 opened by galjos
2m 37s redox-reference-calibration
redox-reference-calibration
2m 37s
Add author ORCIDs (#128) Python application #243: Commit b212dd1 pushed by galjos
2m 23s main
main
2m 23s
Add author ORCIDs Python application #242: Pull request #128 opened by galjos
2m 36s add-author-orcids
add-author-orcids
2m 36s
Add Zenodo concept DOI (#127) Python application #241: Commit 41a2872 pushed by galjos
2m 24s main
main
2m 24s
Add Zenodo concept DOI Python application #240: Pull request #127 opened by galjos
2m 33s zenodo-doi
zenodo-doi
2m 33s
Add Zenodo release metadata (#126) Python application #239: Commit 5212523 pushed by galjos
2m 29s main
main
2m 29s
Add Zenodo release metadata Python application #238: Pull request #126 opened by galjos
2m 42s zenodo-metadata
zenodo-metadata
2m 42s
Harden _parse_fukui's table-end detection (#125) Python application #237: Commit 9ac88db pushed by galjos
2m 22s main
main
2m 22s
Harden _parse_fukui's table-end detection Python application #236: Pull request #125 opened by galjos
2m 41s harden-fukui-parser
harden-fukui-parser
2m 41s
Add xtb_fukui_indices: per-atom reactivity via xtb --vfukui (#123) Python application #235: Commit 8d532e1 pushed by galjos
2m 25s main
main
2m 25s
Add xtb_fukui_indices: per-atom reactivity via xtb --vfukui Python application #234: Pull request #123 synchronize by galjos
2m 20s xtb-fukui-indices
xtb-fukui-indices
2m 20s
Add xtb_fukui_indices: per-atom reactivity via xtb --vfukui Python application #233: Pull request #123 opened by galjos
2m 20s xtb-fukui-indices
xtb-fukui-indices
2m 20s
Add generate_thermo_ensemble: charge-state-aware conformers with auto… Python application #232: Commit 7793902 pushed by galjos
2m 42s main
main
2m 42s
Add generate_thermo_ensemble: charge-state-aware conformers with auto-retry Python application #231: Pull request #121 opened by galjos
1m 58s robust-conformer-ensemble
robust-conformer-ensemble
1m 58s
Let pKa/redox helpers consume conformer ensembles via EnsembleThermo … Python application #230: Commit 0636de4 pushed by galjos
2m 20s main
main
2m 20s
Let pKa/redox helpers consume conformer ensembles via EnsembleThermo Python application #229: Pull request #119 synchronize by galjos
2m 35s ensemble-thermo-adapter
ensemble-thermo-adapter
2m 35s
Let pKa/redox helpers consume conformer ensembles via EnsembleThermo Python application #228: Pull request #119 opened by galjos
2m 40s ensemble-thermo-adapter
ensemble-thermo-adapter
2m 40s
Clarify that calibration is required (not just recommended) for pKa (… Python application #227: Commit 923a4c4 pushed by galjos
3m 29s main
main
3m 29s
Clarify that calibration is required (not just recommended) for pKa Python application #226: Pull request #117 synchronize by galjos
3m 26s clarify-pka-calibration-necessity
clarify-pka-calibration-necessity
3m 26s
Clarify that calibration is required (not just recommended) for pKa Python application #225: Pull request #117 opened by galjos
8m 24s clarify-pka-calibration-necessity
clarify-pka-calibration-necessity
8m 24s
Add a pKa helper for proton-coupled redox (#115) Python application #224: Commit 17fa876 pushed by galjos
2m 47s main
main
2m 47s
Add a pKa helper for proton-coupled redox Python application #223: Pull request #115 synchronize by galjos
2m 54s add-pka-helper
add-pka-helper
2m 54s
Add a pKa helper for proton-coupled redox Python application #222: Pull request #115 opened by galjos
7m 26s add-pka-helper
add-pka-helper
7m 26s
Note the QM readers are tested against real program output (#113) Python application #221: Commit 8e2d054 pushed by galjos
2m 12s main
main
2m 12s