diff --git a/.env.local.example b/.env.local.example new file mode 100644 index 00000000..033093ac --- /dev/null +++ b/.env.local.example @@ -0,0 +1,22 @@ +# Django settings +SECRET_KEY='a-secure-secret-key-for-development' +DEBUG=True +ALLOWED_HOSTS=* + +# Database settings (using PostgreSQL for local development) +POSTGRES_USER=postgres +POSTGRES_PASSWORD=postgres +POSTGRES_DB=envipath +POSTGRES_SERVICE_NAME=localhost +POSTGRES_PORT=5432 + +# Celery settings +CELERY_BROKER_URL='redis://localhost:6379/0' +CELERY_RESULT_BACKEND='redis://localhost:6379/0' +FLAG_CELERY_PRESENT=False + +# Other settings +LOG_LEVEL='INFO' +SERVER_URL='http://localhost:8000' +PLUGINS_ENABLED=True +EP_DATA_DIR='data' diff --git a/.env-example b/.env.prod.example similarity index 99% rename from .env-example rename to .env.prod.example index 31e85f5a..8d3ab7aa 100644 --- a/.env-example +++ b/.env.prod.example @@ -16,4 +16,3 @@ POSTGRES_PORT= # MAIL EMAIL_HOST_USER= EMAIL_HOST_PASSWORD= - diff --git a/.gitignore b/.gitignore index 13c98b73..a1bce921 100644 --- a/.gitignore +++ b/.gitignore @@ -5,4 +5,8 @@ static/admin/ static/django_extensions/ .env debug.log -scratches/ \ No newline at end of file +scratches/ + +data/ + +.DS_Store diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 100644 index 00000000..ee857556 --- /dev/null +++ b/.pre-commit-config.yaml @@ -0,0 +1,30 @@ +# See https://pre-commit.com for more information +# See https://pre-commit.com/hooks.html for more hooks +repos: + - repo: https://github.com/pre-commit/pre-commit-hooks + rev: v3.2.0 + hooks: + - id: trailing-whitespace + - id: end-of-file-fixer + - id: check-yaml + - id: check-added-large-files + + - repo: https://github.com/astral-sh/ruff-pre-commit + rev: v0.13.3 + hooks: + # Run the linter. + - id: ruff-check + types_or: [python, pyi] + args: [--fix] + # Run the formatter. + - id: ruff-format + types_or: [python, pyi] + + # - repo: local + # hooks: + # - id: django-check + # name: Run Django Check + # entry: uv run python manage.py check + # language: system + # pass_filenames: false + # types: [python] diff --git a/README.md b/README.md index 4588cd4e..41287e9a 100644 --- a/README.md +++ b/README.md @@ -1,2 +1,91 @@ # enviPy +## Local Development Setup + +These instructions will guide you through setting up the project for local development. + +### Prerequisites + +- Python 3.11 or later +- [uv](https://github.com/astral-sh/uv) - A fast Python package installer and resolver. +- **Docker and Docker Compose** - Required for running the PostgreSQL database. +- Git + +> **Note:** This application requires PostgreSQL, which uses `ArrayField`. Docker is the recommended way to run PostgreSQL locally. + +### 1. Install Dependencies + +This project uses `uv` to manage dependencies and `poe-the-poet` for task running. First, [install `uv` if you don't have it yet](https://docs.astral.sh/uv/guides/install-python/). + +Then, sync the project dependencies. This will create a virtual environment in `.venv` and install all necessary packages, including `poe-the-poet`. + +```bash +uv sync --dev +``` + +> **Note on RDkit:** If you have a different version of rdkit installed globally, the dependency installation may fail. If this happens, please uninstall the global version and run `uv sync` again. + +### 2. Set Up Environment File + +Copy the example environment file for local setup: + +```bash +cp .env.local.example .env +``` + +This file contains the necessary environment variables for local development. + +### 3. Quick Setup with Poe + +The easiest way to set up the development environment is by using the `poe` task runner, which is executed via `uv run`. + +```bash +uv run poe setup +``` + +This single command will: +1. Start the PostgreSQL database using Docker Compose. +2. Run database migrations. +3. Bootstrap initial data (anonymous user, default packages, models). + +After setup, start the development server: + +```bash +uv run poe dev +``` + +The application will be available at `http://localhost:8000`. + +#### Other useful Poe commands: + +You can list all available commands by running `uv run poe --help`. + +```bash +uv run poe db-up # Start PostgreSQL only +uv run poe db-down # Stop PostgreSQL +uv run poe migrate # Run migrations only +uv run poe bootstrap # Bootstrap data only +uv run poe shell # Open the Django shell +uv run poe clean # Remove database volumes (WARNING: destroys all data) +``` + +### Troubleshooting + +* **Docker Connection Error:** If you see an error like `open //./pipe/dockerDesktopLinuxEngine: The system cannot find the file specified` (on Windows), it likely means your Docker Desktop application is not running. Please start Docker Desktop and try the command again. + +* **SSH Keys for Git Dependencies:** Some dependencies are installed from private git repositories and require SSH authentication. Ensure your SSH keys are configured correctly for Git. + * For a general guide, see [GitHub's official documentation](https://docs.github.com/en/authentication/connecting-to-github-with-ssh/generating-a-new-ssh-key-and-adding-it-to-the-ssh-agent). + * **Windows Users:** If `uv sync` hangs while fetching git dependencies, you may need to explicitly configure Git to use the Windows OpenSSH client and use the `ssh-agent` to manage your key's passphrase. + + 1. **Point Git to the correct SSH executable:** + ```powershell + git config --global core.sshCommand "C:/Windows/System32/OpenSSH/ssh.exe" + ``` + 2. **Enable and use the SSH agent:** + ```powershell + # Run these commands in an administrator PowerShell + Get-Service ssh-agent | Set-Service -StartupType Automatic -PassThru | Start-Service + + # Add your key to the agent. It will prompt for the passphrase once. + ssh-add + ``` diff --git a/docker-compose.dev.yml b/docker-compose.dev.yml new file mode 100644 index 00000000..1e207ad3 --- /dev/null +++ b/docker-compose.dev.yml @@ -0,0 +1,20 @@ +services: + db: + image: postgres:15 + container_name: envipath-postgres + environment: + POSTGRES_USER: postgres + POSTGRES_PASSWORD: postgres + POSTGRES_DB: envipath + ports: + - "5432:5432" + volumes: + - postgres_data:/var/lib/postgresql/data + healthcheck: + test: ["CMD-SHELL", "pg_isready -U postgres"] + interval: 5s + timeout: 5s + retries: 5 + +volumes: + postgres_data: diff --git a/envipath/settings.py b/envipath/settings.py index 119214e2..68e2693c 100644 --- a/envipath/settings.py +++ b/envipath/settings.py @@ -9,6 +9,7 @@ https://docs.djangoproject.com/en/4.2/topics/settings/ For the full list of settings and their values, see https://docs.djangoproject.com/en/4.2/ref/settings/ """ + import os from pathlib import Path @@ -20,33 +21,35 @@ from sklearn.tree import DecisionTreeClassifier # Build paths inside the project like this: BASE_DIR / 'subdir'. BASE_DIR = Path(__file__).resolve().parent.parent -load_dotenv(BASE_DIR / '.env', override=False) +load_dotenv(BASE_DIR / ".env", override=False) # Quick-start development settings - unsuitable for production # See https://docs.djangoproject.com/en/4.2/howto/deployment/checklist/ # SECURITY WARNING: keep the secret key used in production secret! -SECRET_KEY = '7!VTW`aZqg/UBLsM.P=m)2]lWqg>{+:xUgG1"WO@bCyaHR2Up8XW&g<*3.F4l2gi9c.E3}dHyA0D`&z?u#U%^7HYbj],eP"g_MS|3BNMD[mI>s# /password_reset/done is covered as well LOGIN_EXEMPT_URLS = [ - '/register', - '/api/legacy/', - '/o/token/', - '/o/userinfo/', - '/password_reset/', - '/reset/', - '/microsoft/', + "/register", + "/api/legacy/", + "/o/token/", + "/o/userinfo/", + "/password_reset/", + "/reset/", + "/microsoft/", ] # MS AD/Entra -MS_ENTRA_ENABLED = os.environ.get('MS_ENTRA_ENABLED', 'False') == 'True' +MS_ENTRA_ENABLED = os.environ.get("MS_ENTRA_ENABLED", "False") == "True" if MS_ENTRA_ENABLED: # Add app to installed apps - INSTALLED_APPS.append('epauth') + INSTALLED_APPS.append("epauth") # Set vars required by app - MS_ENTRA_CLIENT_ID = os.environ['MS_CLIENT_ID'] - MS_ENTRA_CLIENT_SECRET = os.environ['MS_CLIENT_SECRET'] - MS_ENTRA_TENANT_ID = os.environ['MS_TENANT_ID'] + MS_ENTRA_CLIENT_ID = os.environ["MS_CLIENT_ID"] + MS_ENTRA_CLIENT_SECRET = os.environ["MS_CLIENT_SECRET"] + MS_ENTRA_TENANT_ID = os.environ["MS_TENANT_ID"] MS_ENTRA_AUTHORITY = f"https://login.microsoftonline.com/{MS_ENTRA_TENANT_ID}" - MS_ENTRA_REDIRECT_URI = os.environ['MS_REDIRECT_URI'] - MS_ENTRA_SCOPES = os.environ.get('MS_SCOPES', '').split(',') + MS_ENTRA_REDIRECT_URI = os.environ["MS_REDIRECT_URI"] + MS_ENTRA_SCOPES = os.environ.get("MS_SCOPES", "").split(",") diff --git a/epdb/management/commands/bootstrap.py b/epdb/management/commands/bootstrap.py index f2b791c9..086fb67b 100644 --- a/epdb/management/commands/bootstrap.py +++ b/epdb/management/commands/bootstrap.py @@ -151,7 +151,7 @@ class Command(BaseCommand): mapping = {} for p in packages: print(f"Importing {p}...") - package_data = json.loads(open(s.BASE_DIR / 'fixtures' / 'packages' / '2025-07-18' / p).read()) + package_data = json.loads(open(s.BASE_DIR / 'fixtures' / 'packages' / '2025-07-18' / p, encoding='utf-8').read()) imported_package = self.import_package(package_data, admin) mapping[p.replace('.json', '')] = imported_package diff --git a/migration/views.py b/migration/views.py index 1796a9c6..c819c7b5 100644 --- a/migration/views.py +++ b/migration/views.py @@ -12,7 +12,8 @@ from epdb.logic import PackageManager from epdb.models import Rule, SimpleAmbitRule, Package, CompoundStructure from epdb.views import get_base_context, _anonymous_or_real from utilities.chem import FormatConverter -from envipy_ambit import apply + + from rdkit import Chem from rdkit.Chem.MolStandardize import rdMolStandardize @@ -31,11 +32,19 @@ def normalize_smiles(smiles): def run_both_engines(SMILES, SMIRKS): + from envipy_ambit import apply + ambit_res = apply(SMIRKS, SMILES) # ambit_res, ambit_errors = FormatConverter.sanitize_smiles([str(s) for s in ambit_res]) - ambit_res = list(set([normalize_smiles(str(x)) for x in - FormatConverter.sanitize_smiles([str(s) for s in ambit_res])[0]])) + ambit_res = list( + set( + [ + normalize_smiles(str(x)) + for x in FormatConverter.sanitize_smiles([str(s) for s in ambit_res])[0] + ] + ) + ) products = FormatConverter.apply(SMILES, SMIRKS) @@ -46,22 +55,39 @@ def run_both_engines(SMILES, SMIRKS): all_rdkit_prods = list(set(all_rdkit_prods)) # all_rdkit_res, rdkit_errors = FormatConverter.sanitize_smiles(all_rdkit_prods) - all_rdkit_res = list(set([normalize_smiles(str(x)) for x in - FormatConverter.sanitize_smiles([str(s) for s in all_rdkit_prods])[0]])) + all_rdkit_res = list( + set( + [ + normalize_smiles(str(x)) + for x in FormatConverter.sanitize_smiles( + [str(s) for s in all_rdkit_prods] + )[0] + ] + ) + ) # return ambit_res, ambit_errors, all_rdkit_res, rdkit_errors return ambit_res, 0, all_rdkit_res, 0 + def migration(request): - if request.method == 'GET': + if request.method == "GET": context = get_base_context(request) - if os.path.exists(s.BASE_DIR / 'fixtures' / 'migration_status_per_rule.json') and request.GET.get( - "force") is None: - migration_status = json.load(open(s.BASE_DIR / 'fixtures' / 'migration_status_per_rule.json')) + if ( + os.path.exists(s.BASE_DIR / "fixtures" / "migration_status_per_rule.json") + and request.GET.get("force") is None + ): + migration_status = json.load( + open(s.BASE_DIR / "fixtures" / "migration_status_per_rule.json") + ) else: - - BBD = Package.objects.get(url='http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1') - ALL_SMILES = [cs.smiles for cs in CompoundStructure.objects.filter(compound__package=BBD)] + BBD = Package.objects.get( + url="http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1" + ) + ALL_SMILES = [ + cs.smiles + for cs in CompoundStructure.objects.filter(compound__package=BBD) + ] RULES = SimpleAmbitRule.objects.filter(package=BBD) results = list() @@ -71,7 +97,7 @@ def migration(request): total = 0 for i, r in enumerate(RULES): - logger.debug(f'\r{i + 1:03d}/{num_rules}') + logger.debug(f"\r{i + 1:03d}/{num_rules}") res = True for smiles in ALL_SMILES: try: @@ -81,13 +107,19 @@ def migration(request): except Exception as e: logger.error(e) - results.append({ - 'name': r.name, - 'detail_url': s.SERVER_URL + '/migration/' + r.url.replace('https://envipath.org/', '').replace('http://localhost:8000/', ''), - 'id': str(r.uuid), - 'url': r.url, - 'status': res, - }) + results.append( + { + "name": r.name, + "detail_url": s.SERVER_URL + + "/migration/" + + r.url.replace("https://envipath.org/", "").replace( + "http://localhost:8000/", "" + ), + "id": str(r.uuid), + "url": r.url, + "status": res, + } + ) if res: success += 1 @@ -95,32 +127,37 @@ def migration(request): error += 1 total += 1 - results = sorted(results, key=lambda x: (x['status'], x['name'])) + results = sorted(results, key=lambda x: (x["status"], x["name"])) migration_status = { - 'results': results, - 'success': success, - 'error': error, - 'total': total + "results": results, + "success": success, + "error": error, + "total": total, } - json.dump(migration_status, open(s.BASE_DIR / 'fixtures' / 'migration_status_per_rule.json', 'w')) + json.dump( + migration_status, + open(s.BASE_DIR / "fixtures" / "migration_status_per_rule.json", "w"), + ) - for r in migration_status['results']: - r['detail_url'] = r['detail_url'].replace('http://localhost:8000', s.SERVER_URL) + for r in migration_status["results"]: + r["detail_url"] = r["detail_url"].replace( + "http://localhost:8000", s.SERVER_URL + ) context.update(**migration_status) - return render(request, 'migration.html', context) + return render(request, "migration.html", context) def migration_detail(request, package_uuid, rule_uuid): current_user = _anonymous_or_real(request) - if request.method == 'GET': + if request.method == "GET": context = get_base_context(request) - BBD = Package.objects.get(name='EAWAG-BBD') + BBD = Package.objects.get(name="EAWAG-BBD") STRUCTURES = CompoundStructure.objects.filter(compound__package=BBD) rule = Rule.objects.get(package=BBD, uuid=rule_uuid) @@ -132,8 +169,9 @@ def migration_detail(request, package_uuid, rule_uuid): all_prods = set() for structure in STRUCTURES: - - ambit_smiles, ambit_errors, rdkit_smiles, rdkit_errors = run_both_engines(structure.smiles, smirks) + ambit_smiles, ambit_errors, rdkit_smiles, rdkit_errors = run_both_engines( + structure.smiles, smirks + ) for x in ambit_smiles: all_prods.add(x) @@ -152,13 +190,13 @@ def migration_detail(request, package_uuid, rule_uuid): if len(ambit_smiles) or len(rdkit_smiles): temp = { - 'url': structure.url, - 'id': str(structure.uuid), - 'name': structure.name, - 'initial_smiles': structure.smiles, - 'ambit_smiles': sorted(list(ambit_smiles)), - 'rdkit_smiles': sorted(list(rdkit_smiles)), - 'status': set(ambit_smiles) == set(rdkit_smiles), + "url": structure.url, + "id": str(structure.uuid), + "name": structure.name, + "initial_smiles": structure.smiles, + "ambit_smiles": sorted(list(ambit_smiles)), + "rdkit_smiles": sorted(list(rdkit_smiles)), + "status": set(ambit_smiles) == set(rdkit_smiles), } detail = f""" BT: {bt_rule_name} @@ -177,29 +215,32 @@ def migration_detail(request, package_uuid, rule_uuid): rdkit_errors: {rdkit_errors} """ - temp['detail'] = '\n'.join([x.strip() for x in detail.split('\n')]) + temp["detail"] = "\n".join([x.strip() for x in detail.split("\n")]) results.append(temp) res &= partial_res - results = sorted(results, key=lambda x: x['status']) - context['results'] = results - context['res'] = res - context['bt_rule_name'] = bt_rule_name - return render(request, 'migration_detail.html', context) + results = sorted(results, key=lambda x: x["status"]) + context["results"] = results + context["res"] = res + context["bt_rule_name"] = bt_rule_name + return render(request, "migration_detail.html", context) def compare(request): context = get_base_context(request) - if request.method == 'GET': - context[ - "smirks"] = "[#1,#6:6][#7;X3;!$(NC1CC1)!$([N][C]=O)!$([!#8]CNC=O):1]([#1,#6:7])[#6;A;X4:2][H:3]>>[#1,#6:6][#7;X3:1]([#1,#6:7])[H:3].[#6;A:2]=O" - context["smiles"] = "C(CC(=O)N[C@@H](CS[Se-])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])N" - return render(request, 'compare.html', context) + if request.method == "GET": + context["smirks"] = ( + "[#1,#6:6][#7;X3;!$(NC1CC1)!$([N][C]=O)!$([!#8]CNC=O):1]([#1,#6:7])[#6;A;X4:2][H:3]>>[#1,#6:6][#7;X3:1]([#1,#6:7])[H:3].[#6;A:2]=O" + ) + context["smiles"] = ( + "C(CC(=O)N[C@@H](CS[Se-])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])N" + ) + return render(request, "compare.html", context) - elif request.method == 'POST': + elif request.method == "POST": smiles = request.POST.get("smiles") smirks = request.POST.get("smirks") @@ -219,9 +260,9 @@ def compare(request): rdkit_res, _ = FormatConverter.sanitize_smiles(all_rdkit_prods) context["result"] = True - context['ambit_res'] = sorted(set(ambit_res)) - context['rdkit_res'] = sorted(set(rdkit_res)) - context['diff'] = sorted(set(ambit_res).difference(set(rdkit_res))) + context["ambit_res"] = sorted(set(ambit_res)) + context["rdkit_res"] = sorted(set(rdkit_res)) + context["diff"] = sorted(set(ambit_res).difference(set(rdkit_res))) context["smirks"] = smirks context["smiles"] = smiles @@ -230,7 +271,7 @@ def compare(request): if r.exists(): context["rule"] = r.first() - return render(request, 'compare.html', context) + return render(request, "compare.html", context) else: - return HttpResponseNotAllowed(['GET', 'POST']) + return HttpResponseNotAllowed(["GET", "POST"]) diff --git a/pyproject.toml b/pyproject.toml index 86f4077d..b6e191bb 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -38,3 +38,53 @@ envipy-ambit = { git = "ssh://git@git.envipath.com/enviPath/enviPy-ambit.git" } [project.optional-dependencies] ms-login = ["msal>=1.33.0"] +dev = [ + "poethepoet>=0.37.0", + "pre-commit>=4.3.0", + "ruff>=0.13.3", +] + +[tool.ruff] +line-length = 100 + +[tool.ruff.lint] +# Allow fix for all enabled rules (when `--fix`) is provided. +fixable = ["ALL"] +# Allow unused variables when underscore-prefixed. +dummy-variable-rgx = "^(_+|(_+[a-zA-Z0-9_]*[a-zA-Z0-9]+?))$" + +[tool.ruff.format] +docstring-code-format = true + +# 4. Ignore `E402` (import violations) in all `__init__.py` files, and in selected subdirectories. +[tool.ruff.lint.per-file-ignores] +"__init__.py" = ["E402"] +"**/{tests,docs,tools}/*" = ["E402"] + +[tool.poe.tasks] +# Main tasks +setup = { sequence = ["db-up", "migrate", "bootstrap"], help = "Complete setup: start database, run migrations, and bootstrap data" } +dev = { cmd = "python manage.py runserver", help = "Start the development server", deps = ["db-up"] } + +# Database tasks +db-up = { cmd = "docker compose -f docker-compose.dev.yml up -d", help = "Start PostgreSQL database using Docker Compose" } +db-down = { cmd = "docker compose -f docker-compose.dev.yml down", help = "Stop PostgreSQL database" } + +# Full cleanup tasks +clean = { sequence = ["clean-db"], help = "Remove model files and database volumes (WARNING: destroys all data!)" } +clean-db = { cmd = "docker compose -f docker-compose.dev.yml down -v", help = "Removes the database container and volume." } + +# Django tasks +migrate = { cmd = "python manage.py migrate", help = "Run database migrations" } +bootstrap = { shell = """ +echo "Bootstrapping initial data..." +echo "This will take a bit ⏱️. Get yourself some coffee..." +python manage.py bootstrap +echo "✓ Bootstrap complete" +echo "" +echo "Default admin credentials:" +echo " Username: admin" +echo " Email: admin@envipath.com" +echo " Password: SuperSafe" +""", help = "Bootstrap initial data (anonymous user, packages, models)" } +shell = { cmd = "python manage.py shell", help = "Open Django shell" } diff --git a/uv.lock b/uv.lock index 57f42c31..f3e6d123 100644 --- a/uv.lock +++ b/uv.lock @@ -1,5 +1,5 @@ version = 1 -revision = 2 +revision = 3 requires-python = ">=3.12" [[package]] @@ -13,7 +13,7 @@ wheels = [ [[package]] name = "aiohttp" -version = "3.12.0" +version = "3.13.0" source = { registry = "https://pypi.org/simple" } dependencies = [ { name = "aiohappyeyeballs" }, @@ -24,54 +24,89 @@ dependencies = [ { name = "propcache" }, { name = "yarl" }, ] -sdist = { url = "https://files.pythonhosted.org/packages/6a/61/d37b33a074ad867d1ecec9f03183e2b9fee067745cae17e73c264f556d57/aiohttp-3.12.0.tar.gz", hash = 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