Versions 2.6.0
What's Changed
- enable TIC plots in default output
- add link to Targeted_Analysis.md in notebook
- faster make_atlas_from_spreadsheet()
- output pdf with message for empty boxplots
- Add ID notes and analysts instructions to GUI
- similar compounds exclude removed compounds
- C18 support
- allow launch script to take notebook parameters
- enable h5 lock in slurm template
- mzml to h5 file converter improvements
- size slurm job based on chromatography
- Replace notebook parameters inline
- use HILIC not HILICZ as ids.chromatography
- Add multiple_mirror_plot()
- add gitleaks and toml git hooks
- fix GUI errors when no inchi_key
- Allow AnalysisIdentifier.project to be non-numeric
- hybrid notebook improvements
- fix EIC y-axis scaling
- PlotSet sharey works over multiple pages
- add aliases for chromatography types
- increase plot width for boxplot with 25+ groups
- add clear_cache paramter to notebooks
- check gdrive auth before submitting to SLURM
- add peak height vs file plots to QC
- Add EIC plots to RT predict outputs
- copy RT_predict notebook to log dir
- pre-pend slurm job id to notebook copy
- use bash trap to copy notebook to log dir
- Filename validator
- move to dockerhub namespace doejgi
- added utility scripot copy_ms_to_new_names.py
- prevent black cache errors
- Update developer docs
- Make SLURM jobs more reproducible
- support 16+ filename fields in lcmsruns_short_names
- enable perlmutter SLURM jobs
- add rsyncd based file syncing from IGB to NERSC
- Update handling of notebook kernel
- add rt_min/max_delta params to RT_prediction.ipynb
- Enable dropping of inchi_keys from model generation
- better error messages from launch_rt_prediction.sh
- generate QC plots for ISTDEtc in SLURM job
- 's' now also toggle similar compound list
- use mailx to send emails
- support raw to h5 file conversion
- validate filenames before conversion
- update deployment documentation
Full Changelog: v2.5.0...v2.6.0