doyle-lab-ucla / auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
Why this job: works in the areas we cover, but does not say which job it does
What it does
Auto-QChem currently supports Slurm scheduler at Princeton via slurm_manager.py; and SGE/UGE-type scheduler at UCLA via sge_manager.py.
Get started
No single install command. Read the steps in the README (opens in new tab)
- Maintenance
- Inactive
- Last commit 10 months ago
- Stars
- 133
- On GitHub
- Licence
- GPL-3.0
- Share-alike terms
- Downloads for
- None listed
- No release files
- Latest version
- 1.3.16
- Released 14 months ago
- Built with
- Python
- 100% of the code
Is it looked after?
- Contributors
- Not stated
- Last 90 days
- Issues
- 71% closed
- 5 still open
- Pull requests
- 25 merged
- 0 waiting
- Releases
- 9
- 0 in the last year
- No contributing guide
- No security policy
- No code of conduct
Similar repos
| Repo | Stars | Last commit | Licence | Downloads for |
|---|---|---|---|---|
| kochgroup / intro_pharma_ai | 171 | 17 days ago | Custom | No downloads |
| MLCIL / scikit-fingerprints | 404 | 17 days ago | MIT | No downloads |
| nrflynn2 / ml-drug-discovery | 121 | 3 months ago | Apache-2.0 | No downloads |
More: languages, topics and project record
Languages
- Python 100%
- Shell <1%
- JavaScript <1%
Topics
- automation
- cheminformatics
- dft-calculations
- feature
- machine-learning
Project record
- JobOther AI tools
- StatusListed
- Commits356
- Forks23
- Watching4
- Stars in 28 days0
- CreatedNov 12, 2019
- First seen by usNov 7, 2026
- CheckedNov 8, 2026