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Reject imaginary vibrational frequencies instead of returning NaN Python application #120: Pull request #62 opened by galjos
1m 52s guard-imaginary-vibrational-modes
guard-imaginary-vibrational-modes
1m 52s
Fix rotational thermochemistry for linear and monatomic species (#59) Python application #119: Commit 0b25e99 pushed by galjos
2m 5s main
main
2m 5s
Fix rotational thermochemistry for linear and monatomic species Python application #118: Pull request #59 opened by galjos
2m 19s fix-linear-monatomic-rotational
fix-linear-monatomic-rotational
2m 19s
Raise exceptions directly instead of logging-and-raising (#58) Python application #117: Commit 33b6469 pushed by galjos
1m 49s main
main
1m 49s
Raise exceptions directly instead of logging-and-raising Python application #116: Pull request #58 synchronize by galjos
1m 55s refactor-log-and-raise
refactor-log-and-raise
1m 55s
Raise exceptions directly instead of logging-and-raising Python application #115: Pull request #58 opened by galjos
1m 58s refactor-log-and-raise
refactor-log-and-raise
1m 58s
Mechanical lint cleanup across the package (#57) Python application #114: Commit eacd9ea pushed by galjos
2m 6s main
main
2m 6s
Mechanical lint cleanup across the package Python application #113: Pull request #57 opened by galjos
1m 57s mechanical-lint-cleanup
mechanical-lint-cleanup
1m 57s
Add thermochemistry screening over a set of molecules (#56) Python application #112: Commit 714a996 pushed by galjos
1m 56s main
main
1m 56s
Add thermochemistry screening over a set of molecules Python application #111: Pull request #56 synchronize by galjos
1m 52s add-screening-framework
add-screening-framework
1m 52s
Add thermochemistry screening over a set of molecules Python application #110: Pull request #56 opened by galjos
2m 47s add-screening-framework
add-screening-framework
2m 47s
Run dftbplus_thermo in an optional isolated working directory (#55) Python application #109: Commit c82861d pushed by galjos
2m 18s main
main
2m 18s
Run dftbplus_thermo in an optional isolated working directory Python application #108: Pull request #55 opened by galjos
2m 10s apply-run-directory-isolation
apply-run-directory-isolation
2m 10s
Run dftbplus_thermo in an optional isolated working directory Python application #107: Pull request #54 synchronize by galjos
2m 1s isolate-dftbplus-run-directory
isolate-dftbplus-run-directory
2m 1s
Pass optimized ASE atoms through run_thermo (#52) Python application #106: Commit c7d2b83 pushed by galjos
1m 55s main
main
1m 55s
Run dftbplus_thermo in an optional isolated working directory Python application #105: Pull request #54 opened by galjos
1m 51s isolate-dftbplus-run-directory
isolate-dftbplus-run-directory
1m 51s
Pass optimized ASE atoms through run_thermo Python application #104: Pull request #52 opened by galjos
1m 55s feed-ase-atoms-to-run-thermo
feed-ase-atoms-to-run-thermo
1m 55s
Classify linearity from COM-relocated inertia tensor (#51) Python application #103: Commit abda77a pushed by galjos
2m 1s main
main
2m 1s
Classify linearity from COM-relocated inertia tensor Python application #102: Pull request #51 opened by galjos
1m 48s fix-linearity-com-relocation
fix-linearity-com-relocation
1m 48s
Stop periodic systems from crashing System construction (#50) Python application #101: Commit 0d93878 pushed by galjos
2m 15s main
main
2m 15s
Stop periodic systems from crashing System construction Python application #100: Pull request #50 opened by galjos
2m 0s fix-periodic-system-crash
fix-periodic-system-crash
2m 0s
Fix DFTB+ Hessian parsing and harden coordinate/frequency readers (#47) Python application #99: Commit 9a490af pushed by galjos
1m 45s main
main
1m 45s
Fix DFTB+ Hessian parsing and harden coordinate/frequency readers Python application #98: Pull request #47 opened by galjos
1m 49s fix-dftbplus-hessian-parsing
fix-dftbplus-hessian-parsing
1m 49s
Use PQAnalysis for shared parsing (#46) Python application #97: Commit 505074e pushed by galjos
1m 53s main
main
1m 53s
Use PQAnalysis for shared parsing Python application #96: Pull request #46 synchronize by galjos
1m 57s use-pqanalysis-parsers
use-pqanalysis-parsers
1m 57s