Commit Graph

12 Commits

Author SHA1 Message Date
17744294cc start towards #72. Added nh3 and fixed package description XSS attack 2025-10-15 12:24:36 +13:00
36879c266b [Feature] Documentation for development setup
## Summary

This PR improves the local development setup experience by adding Docker Compose and Makefile for streamlined setup.

## Changes

- **Added `docker-compose.yml`**: for one-command PostgreSQL database setup
- **Added `Makefile`**: Convenient shortcuts for common dev tasks (\`make setup\`, \`make dev\`, etc.)
- **Updated `README.md`**: Quick development setup instructions using Make
-
- **Added**: RDkit installation pain point documentation
- **Fixed**: Made Java feature properly dependent

## Why these changes?

The application uses PostgreSQL-specific features (\`ArrayField\`) and requires an anonymous user created by the bootstrap command. This PR makes the setup process trivial for new developers:

```bash
cp .env.local.example .env
make setup  # Starts DB, runs migrations, bootstraps data
make dev    # Starts development server
```

Java fix:
Moved global Java import to inline to avoid everyone having to configure the Java path.

Numerous changes to view and settings.
- Applied ruff-formatting

## Testing

Verified complete setup from scratch works with:
- PostgreSQL running in Docker
- All migrations applied
- Bootstrap data loaded successfully
- Anonymous user created
- The development server starts correctly.

Co-authored-by: Tobias O <tobias.olenyi@tum.de>
Co-authored-by: Tobias O <tobias.olenyi@envipath.com>
Co-authored-by: Liam <62733830+limmooo@users.noreply.github.com>
Reviewed-on: enviPath/enviPy#143
Reviewed-by: jebus <lorsbach@envipath.com>
Reviewed-by: liambrydon <lbry121@aucklanduni.ac.nz>
Co-authored-by: t03i <mail+envipath@t03i.net>
Co-committed-by: t03i <mail+envipath@t03i.net>
2025-10-08 18:51:50 +13:00
d2f4fdc58a [Feature] Enviformer fine tuning and evaluation
## Changes
- I have finished the backend integration of EnviFormer (#19), this includes, dataset building, model finetuning, model evaluation and model prediction with the finetuned model.
- `PackageBasedModel` has been adjusted to be more abstract, this includes making the `_save_model` method and making `compute_averages` a static class function.
- I had to bump the python-version in `pyproject.toml` to >=3.12 from >=3.11 otherwise uv failed to install EnviFormer.
- The default EnviFormer loading during `settings.py` has been removed.

## Future Fix
I noticed you have a little bit of code in `PackageBasedModel` -> `evaluate_model` for using the `eval_packages` during evaluation instead of train/test splits on `data_packages`. It doesn't seem finished, I presume we want this for all models, so I will take care of that in a new branch/pullrequest after this request is merged.

Also, I haven't done anything for a POST request to finetune the model, I'm not sure if that is something we want now.

Co-authored-by: Liam Brydon <62733830+MyCreativityOutlet@users.noreply.github.com>
Reviewed-on: enviPath/enviPy#141
Reviewed-by: jebus <lorsbach@envipath.com>
Co-authored-by: liambrydon <lbry121@aucklanduni.ac.nz>
Co-committed-by: liambrydon <lbry121@aucklanduni.ac.nz>
2025-10-07 21:14:10 +13:00
b757a07f91 [Misc] Performance improvements, SMIRKS Coverage, Minor Bugfixes (#132)
Bump Python Version to 3.12
Make use of "epauth" optional
Cache `srs` property of rules to speed up apply
Adjust view names for use of `reverse()`
Fix Views for Scenario Attachments
Added Simply Compare View/Template to identify differences between rdkit and ambit
Make migrations consistent with tests + compare
Fixes #76
Set default year for Scenario Modal
Fix html tags for package description
Added Tests for Pathway / Rule
Added remove stereo for apply

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#132
2025-09-26 19:33:03 +12:00
50db2fb372 [Feature] MultiGen Eval (Backend) (#117)
Fixes #16

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#117
2025-09-18 18:40:45 +12:00
762a6b7baf [Feature] Package Export/Import (#116)
Fixes #90
Fixes #91
Fixes #115
Fixes #104

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#116
2025-09-16 02:41:10 +12:00
e82fe7e87e [Feature] Initial Active Directory / Entra Login (#101)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#101
2025-09-10 08:29:27 +12:00
3c8f0e80cb [Feature] OAuth2 Provider (#84)
Fixes #74

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#84
2025-09-05 06:50:16 +12:00
2babe7f7e2 [Feature] Scenario Creation (#78)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#78
2025-09-02 08:06:18 +12:00
49e02ed97d feature/additional_information (#30)
Fixes #12

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#30
2025-07-19 08:10:40 +12:00
6eb1d1bd65 Added Sentry (#4)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#4
2025-06-28 06:00:15 +12:00
ded50edaa2 Current Dev State 2025-06-23 20:13:54 +02:00