Skip to content

Actions: RECETOX/ei_spectra_predictions

Actions

All workflows

Actions

Loading...
Loading

Showing runs from all workflows
7 workflow runs
7 workflow runs

Filter by Event

Filter by Status

Filter by Branch

Filter by Actor

Identified SIGSEGV and "Bus" errors for some parameter values Add issues to project #24: Issue #44 opened by wverastegui
November 6, 2024 08:23 14s
November 6, 2024 08:23 14s
Function read_coordinates() in extract_coords_into_inp_xyz.py fails Add issues to project #23: Issue #42 opened by wverastegui
October 14, 2024 14:11 19s
October 14, 2024 14:11 19s
Update submission scripts to also work with DFT Add issues to project #22: Issue #41 opened by wverastegui
October 10, 2024 08:21 15s
October 10, 2024 08:21 15s
Update the load_template function call in both write_dirs_files_for_gamess_qcxms.py and extract_coords_into_inp_xyz.py. Add issues to project #21: Issue #40 opened by wverastegui
October 1, 2024 20:48 12s
October 1, 2024 20:48 12s
Collect final scripts and plots for the paper into a folder. Add issues to project #20: Issue #34 opened by wverastegui
July 9, 2024 09:09 10s
July 9, 2024 09:09 10s
Update conformer generation code to also work without class information. Add issues to project #19: Issue #33 opened by hechth
July 9, 2024 09:07 11s
July 9, 2024 09:07 11s
Rearrange graphs for better comparison in Figure 7 of paper Add issues to project #18: Issue #32 opened by wverastegui
May 15, 2024 08:54 13s
May 15, 2024 08:54 13s