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Note the QM readers are tested against real program output Python application #220: Pull request #113 opened by galjos
2m 56s docs-real-software-validation-note
docs-real-software-validation-note
2m 56s
Wrap cclib parser crashes into a clean TSValueError (#112) Python application #219: Commit 81efdd5 pushed by galjos
2m 19s main
main
2m 19s
Wrap cclib parser crashes into a clean TSValueError Python application #218: Pull request #112 synchronize by galjos
2m 44s wrap-cclib-parser-exceptions
wrap-cclib-parser-exceptions
2m 44s
Wrap cclib parser crashes into a clean TSValueError Python application #217: Pull request #112 opened by galjos
2m 29s wrap-cclib-parser-exceptions
wrap-cclib-parser-exceptions
2m 29s
Support Turbomole's multi-file output in read_cclib/cclib_thermo (#110) Python application #216: Commit b43fa52 pushed by galjos
2m 16s main
main
2m 16s
Support Turbomole's multi-file output in read_cclib/cclib_thermo Python application #215: Pull request #110 synchronize by galjos
2m 9s fix-cclib-turbomole-multifile
fix-cclib-turbomole-multifile
2m 9s
Support Turbomole's multi-file output in read_cclib/cclib_thermo Python application #214: Pull request #110 opened by galjos
2m 9s fix-cclib-turbomole-multifile
fix-cclib-turbomole-multifile
2m 9s
Fix read_orca_hess silently returning energy=0.0 for ordinary jobs (#… Python application #213: Commit bcb49f1 pushed by galjos
2m 7s main
main
2m 7s
Fix read_orca_hess silently returning energy=0.0 for ordinary jobs Python application #212: Pull request #108 synchronize by galjos
2m 3s fix-orca-energy-parsing
fix-orca-energy-parsing
2m 3s
Fix read_orca_hess silently returning energy=0.0 for ordinary jobs Python application #211: Pull request #108 opened by galjos
2m 27s fix-orca-energy-parsing
fix-orca-energy-parsing
2m 27s
Redesign the documentation with the Furo theme (#106) Python application #210: Commit 3c30da7 pushed by galjos
2m 8s main
main
2m 8s
Redesign the documentation with the Furo theme Python application #209: Pull request #106 opened by galjos
2m 15s redesign-docs-theme
redesign-docs-theme
2m 15s
Add transition-state thermochemistry and Eyring rate constants (#105) Python application #208: Commit 3e3307a pushed by galjos
2m 10s main
main
2m 10s
Add transition-state thermochemistry and Eyring rate constants Python application #207: Pull request #105 opened by galjos
2m 8s transition-state-eyring
transition-state-eyring
2m 8s
Add in-memory thermochemistry from PySCF results (#103) Python application #206: Commit 88f3db1 pushed by galjos
2m 3s main
main
2m 3s
Add in-memory thermochemistry from PySCF results Python application #205: Pull request #103 synchronize by galjos
1m 57s pyscf-thermo
pyscf-thermo
1m 57s
Add in-memory thermochemistry from PySCF results Python application #204: Pull request #103 synchronize by galjos
1m 54s pyscf-thermo
pyscf-thermo
1m 54s
Add in-memory thermochemistry from PySCF results Python application #203: Pull request #103 opened by galjos
2m 2s pyscf-thermo
pyscf-thermo
2m 2s
Import QM outputs (Gaussian, Turbomole, ORCA, ...) via cclib (#101) Python application #202: Commit 09317c4 pushed by galjos
2m 13s main
main
2m 13s
Import QM outputs (Gaussian, Turbomole, ORCA, ...) via cclib Python application #201: Pull request #101 synchronize by galjos
1m 54s cclib-qm-import
cclib-qm-import
1m 54s
Import QM outputs (Gaussian, Turbomole, ORCA, ...) via cclib Python application #200: Pull request #101 opened by galjos
2m 24s cclib-qm-import
cclib-qm-import
2m 24s
Python application Python application #199: by galjos
1m 56s main
main
1m 56s
Import DFT Hessians/energies from ORCA .hess files Python application #198: Pull request #99 synchronize by galjos
2m 7s orca-hessian-import
orca-hessian-import
2m 7s
Import DFT Hessians/energies from ORCA .hess files Python application #197: Pull request #99 synchronize by galjos
2m 20s orca-hessian-import
orca-hessian-import
2m 20s
Import DFT Hessians/energies from ORCA .hess files Python application #196: Pull request #99 opened by galjos
2m 11s orca-hessian-import
orca-hessian-import
2m 11s