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43 Open 79 Closed
43 Open 79 Closed
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Issues list

Remote folder is cleared when the calculation is killed
#244 opened Jul 24, 2024 by danielhollas
Opening workflow tree with 4000 samples does not work bug Something isn't working
#241 opened Apr 28, 2024 by danielhollas
Bug report: Application crashed with InvalidRequestError automated-report Bugs reported by users when app crashes bug Something isn't working
#238 opened Apr 16, 2024 by danielhollas
Feature: Downloading spectra of individual conformers feature New feature or enhancement
#236 opened Mar 13, 2024 by danielhollas v0.2.0
Improve caching of ORCA jobs
#235 opened Mar 12, 2024 by danielhollas
1
Guard against file truncation in CalcJobOutputFollower bug Something isn't working
#223 opened Oct 12, 2023 by danielhollas
@danielhollas
2
Documentation: infra improvements documentation Improvements or additions to documentation
#222 opened Oct 11, 2023 by danielhollas
@danielhollas
Surface errors and warnings from ORCA output feature New feature or enhancement
#219 opened Aug 16, 2023 by danielhollas
Conformer xtb pre-optimization assumes 0 charge, spinmult 1
#211 opened Jul 13, 2023 by danielhollas
Add Wigner sampling to the Optimization App
#203 opened Jun 7, 2023 by danielhollas
SpectrumWidget: Molecular structures are often not displayed. bug Something isn't working
#191 opened May 27, 2023 by danielhollas
Disable resources widget when mpirun command is not available feature New feature or enhancement
#170 opened Apr 21, 2023 by danielhollas
Add legend for experimental spectra
#160 opened Mar 13, 2023 by danielhollas
Fix test flakiness testing
#155 opened Mar 12, 2023 by danielhollas
1
Artificially shift low frequencies to prevent MHP-like issues investigation Research questions and stuff.
#147 opened Mar 1, 2023 by danielhollas
Probing the character of the excited states investigation Research questions and stuff.
#143 opened Feb 19, 2023 by danielhollas
App: Interpolation between geometries feature New feature or enhancement
#142 opened Feb 19, 2023 by danielhollas
3 tasks
@yoricklassmann
1
WS22 database of Wigner geometries investigation Research questions and stuff.
#141 opened Feb 19, 2023 by danielhollas
Hide certain UI elements in production deployment
#140 opened Feb 18, 2023 by danielhollas
Implement standard protocols feature New feature or enhancement
#139 opened Feb 18, 2023 by danielhollas
Bug report: Out-of-bound selection crashes the app automated-report Bugs reported by users when app crashes bug Something isn't working dependencies
#130 opened Feb 16, 2023 by danielhollas
1
Other NEA implementations investigation Research questions and stuff.
#129 opened Feb 15, 2023 by danielhollas
1
Selection should not accept 0 bug Something isn't working dependencies
#123 opened Feb 13, 2023 by danielhollas
Vibrationally resolved spectra feature New feature or enhancement
#96 opened Nov 8, 2022 by danielhollas
Optimize job poll interval for Slurm computer for production Enhancement Improvements to existing functionality feature New feature or enhancement
#86 opened Oct 8, 2022 by danielhollas
3
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