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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
test4 Add issues to project #17: Issue #29 opened by hechth
November 27, 2023 16:19 19s
November 27, 2023 16:19 19s
test3 Add issues to project #16: Issue #28 opened by hechth
November 27, 2023 16:14 1s
November 27, 2023 16:14 1s
test2 Add issues to project #15: Issue #27 opened by hechth
November 27, 2023 16:04 1s
November 27, 2023 16:04 1s
Add issues to project Add issues to project #14: opened by hechth
November 27, 2023 16:03 Startup failure
November 27, 2023 16:03 Startup failure
Use predicted spectra as a reference to explore a real case study Add issues to project #13: Issue #25 opened by wverastegui
November 16, 2023 09:52 15s
November 16, 2023 09:52 15s
Perhaps consider using the same axis range for "match values" across all plots to facilitate a clearer comparison of real differences. Add issues to project #12: Issue #24 opened by hechth
November 14, 2023 13:51 14s
November 14, 2023 13:51 14s
Evaluate if DFT spectra for molecules (2) shown in Metabolomics 2022 fit in the discussion. Add issues to project #11: Issue #23 opened by wverastegui
November 14, 2023 11:17 19s
November 14, 2023 11:17 19s
Fix xtick labels in boxplots Add issues to project #10: Issue #22 opened by hechth
November 14, 2023 09:46 11s
November 14, 2023 09:46 11s
Add type hints to functions in python scripts Add issues to project #9: Issue #21 opened by hechth
November 14, 2023 09:18 15s
November 14, 2023 09:18 15s
Cleanup the code in the repo and make the scripts more generic: First iteration Add issues to project #8: Issue #17 opened by hechth
November 8, 2023 08:12 14s
November 8, 2023 08:12 14s
Finalize plots for paper Add issues to project #7: Issue #13 opened by hechth
November 6, 2023 09:53 15s
November 6, 2023 09:53 15s
re-create scoring tables for new outputs Add issues to project #6: Issue #12 opened by hechth
November 6, 2023 09:20 13s
November 6, 2023 09:20 13s
rename function to reflect extracting chemical composition Add issues to project #5: Issue #9 opened by hechth
October 30, 2023 13:13 16s
October 30, 2023 13:13 16s
Add matchms with 0 scores into the output sctructure Add issues to project #4: Issue #8 opened by hechth
October 30, 2023 10:56 17s
October 30, 2023 10:56 17s
Parameter Sweep for Semi-Empirical MS Simulations Add issues to project #3: Issue #7 opened by hechth
October 30, 2023 10:22 19s
October 30, 2023 10:22 19s
Clean up the repository Add issues to project #2: Issue #6 opened by hechth
October 26, 2023 12:21 14s
October 26, 2023 12:21 14s
Finish running optimizations and predictions for unfinished compounds Add issues to project #1: Issue #5 opened by hechth
October 26, 2023 12:19 17s
October 26, 2023 12:19 17s