Merge branch 'main' of https://github.com/interTwin-eu/itwinai into 3…

…dgan_analysis

.dockerignore

@@ -6,7 +6,6 @@ pl-training.yml
 # Project folders/files
 # use-cases
 workflows
-tests
 CHANGELOG
 
 # Docs

.github/linters/.hadolint.yaml

@@ -1,6 +1,16 @@
+# --------------------------------------------------------------------------------------
+# Part of the interTwin Project: https://www.intertwin.eu/
+#
+# Created by: Matteo Bunino
+#
+# Credit:
+# - Matteo Bunino <[email protected]> - CERN
+# --------------------------------------------------------------------------------------
+
 failure-threshold: warning
 ignored:
   - DL3008 # Pin versions in apt get install.
   - DL3013 # Pin versions in pip. TODO: remove.
   - DL4001 # Either use Wget or Curl but not both
-  - DL3003 # Use WORKDIR to switch to a directory
+  - DL3003 # Use WORKDIR to switch to a directory
+  - DL3006 # Always tag the version of an image explicitly: https://github.com/hadolint/hadolint/issues/339

.github/workflows/container-ci.yml

@@ -0,0 +1,77 @@
+# --------------------------------------------------------------------------------------
+# Part of the interTwin Project: https://www.intertwin.eu/
+#
+# Created by: Matteo Bunino
+#
+# Credit:
+# - Matteo Bunino <[email protected]> - CERN
+# --------------------------------------------------------------------------------------
+
+name: Container CI 
+
+on:
+  push:
+    branches: [main]
+  # pull_request:
+
+jobs:
+  build:
+    name: build
+    runs-on: ubuntu-latest
+    steps:
+      - name: Maximize build disk space
+        uses: easimon/maximize-build-space@v10
+        with:
+          # Reserve space on root for docker cache
+          root-reserve-mb: 35000
+          overprovision-lvm: true
+          swap-size-mb: 1024
+          remove-dotnet: true
+          remove-android: true
+          remove-haskell: true
+          remove-codeql: true
+
+      - name: Checkout
+        uses: actions/checkout@v4
+
+      - name: Get Repo Owner
+        id: get_repo_owner
+        run: echo "name=repo_owner::$(echo ${{ github.repository_owner }} | tr '[:upper:]' '[:lower:]')" >> "$GITHUB_OUTPUT"
+
+      - name: Login to GitHub Container Registry
+        uses: docker/login-action@v3
+        with:
+          registry: ghcr.io
+          username: ${{ github.actor }}
+          password: ${{ secrets.DOCKER_TOKEN }}
+
+      - name: Delete huge unnecessary tools folder and large packages
+        run: |
+            rm -rf /opt/hostedtoolcache &&
+            curl -fsSL https://raw.githubusercontent.com/apache/flink/02d30ace69dc18555a5085eccf70ee884e73a16e/tools/azure-pipelines/free_disk_space.sh | bash
+
+      - name: Prepare Environment Variables
+        run: |
+          echo "COMMIT_HASH=$(git rev-parse --verify HEAD)" >> "$GITHUB_ENV"
+          BASE_IMG_NAME=nvcr.io/nvidia/pytorch:24.05-py3
+          echo "BASE_IMG_NAME=$BASE_IMG_NAME" >> "$GITHUB_ENV"
+          BASE_IMG_DIGEST=$(docker pull $BASE_IMG_NAME > /dev/null 2>&1 && docker inspect $BASE_IMG_NAME --format='{{index .RepoDigests 0}}')
+          echo "BASE_IMG_DIGEST=$BASE_IMG_DIGEST" >> "$GITHUB_ENV"
+          docker system prune -af
+
+      - name: Integration Test
+        uses: dagger/dagger-for-github@v7
+        with:
+          workdir: ci
+          verb: call
+          args: >-
+            --name="${{ env.COMMIT_HASH }}-torch" 
+            build-container --context=.. --dockerfile=../env-files/torch/Dockerfile 
+            --build-args="COMMIT_HASH=${{ env.COMMIT_HASH }},BASE_IMG_NAME=${{ env.BASE_IMG_NAME }},BASE_IMG_DIGEST=${{ env.BASE_IMG_DIGEST }}"
+            test-n-publish --kubeconfig=env:KUBECONFIG_STR --stage=DEV --framework=TORCH
+            --tag-template='${itwinai_version}-torch${framework_version}-${os_version}'
+          cloud-token: ${{ secrets.DAGGER_CLOUD_TOKEN }}
+          version: "latest"
+        env:
+          KUBECONFIG_STR: ${{ secrets.KUBECONFIG_INFN }}
+

.vscode/extensions.json

@@ -7,10 +7,9 @@
         "davidanson.vscode-markdownlint",
         "ms-python.vscode-pylance",
         "ms-python.python",
-        "ms-python.autopep8",
         "bierner.markdown-mermaid",
-        "github.vscode-github-actions",
         "tamasfe.even-better-toml",
-        "ms-python.isort"
+        "charliermarsh.ruff",
+        "github.vscode-github-actions"
     ]
 }

.vscode/settings.json

@@ -1,6 +1,9 @@
 {
     "editor.formatOnSave": true,
     "editor.defaultFormatter": null,
+    "editor.rulers": [
+        95
+    ],
     "cSpell.ignoreWords": [
         "itwinpreproc",
         "typer"
@@ -53,7 +56,7 @@
         }
     },
     "[python]": {
-        "editor.defaultFormatter": "ms-python.autopep8"
+        "editor.defaultFormatter": "charliermarsh.ruff"
     },
     "python.testing.pytestArgs": [
         "tests"
@@ -62,5 +65,6 @@
     "python.testing.pytestEnabled": true,
     "python.analysis.extraPaths": [
         "./src/itwinai"
-    ]
+    ],
+    "makefile.configureOnOpen": false
 }

README.md

@@ -59,7 +59,7 @@ environment for PyTorch:
 
     ```bash
     ml --force purge
-    ml Python CMake/3.24.3-GCCcore-11.3.0 mpi4py OpenMPI CUDA/12.3
+    ml Python/3.11.5-GCCcore-13.2.0 CMake/3.24.3-GCCcore-11.3.0 mpi4py OpenMPI CUDA/12.3
     ml GCCcore/11.3.0 NCCL cuDNN/8.9.7.29-CUDA-12.3.0 UCX-CUDA/1.15.0-GCCcore-13.2.0-CUDA-12.3.0
     ```
 
@@ -80,7 +80,7 @@ environment for TensorFlow:
 
     ```bash
     ml --force purge
-    ml Python CMake/3.24.3-GCCcore-11.3.0 mpi4py OpenMPI CUDA/12.3
+    ml Python/3.11.5-GCCcore-13.2.0 CMake/3.24.3-GCCcore-11.3.0 mpi4py OpenMPI CUDA/12.3
     ml GCCcore/11.3.0 NCCL cuDNN/8.9.7.29-CUDA-12.3.0 UCX-CUDA/1.15.0-GCCcore-13.2.0-CUDA-12.3.0
     ```
 
@@ -227,7 +227,7 @@ Commands to be executed before activating the python virtual environment:
 
     ```bash
     ml --force purge
-    ml Python CMake/3.24.3-GCCcore-11.3.0 mpi4py OpenMPI CUDA/12.3
+    ml Python/3.11.5-GCCcore-13.2.0 CMake/3.24.3-GCCcore-11.3.0 mpi4py OpenMPI CUDA/12.3
     ml GCCcore/11.3.0 NCCL cuDNN/8.9.7.29-CUDA-12.3.0 UCX-CUDA/1.15.0-GCCcore-13.2.0-CUDA-12.3.0
     ```
 
@@ -261,7 +261,7 @@ Commands to be executed before activating the python virtual environment:
 
     ```bash
     ml --force purge
-    ml Python CMake/3.24.3-GCCcore-11.3.0 mpi4py OpenMPI CUDA/12.3
+    ml Python/3.11.5-GCCcore-13.2.0 CMake/3.24.3-GCCcore-11.3.0 mpi4py OpenMPI CUDA/12.3
     ml GCCcore/11.3.0 NCCL cuDNN/8.9.7.29-CUDA-12.3.0 UCX-CUDA/1.15.0-GCCcore-13.2.0-CUDA-12.3.0
     ```
 
@@ -371,3 +371,25 @@ hashes.
 > It is very important to keep the number of tags for `itwinai-cvmfs` as low
 > as possible. Tags should only be created under this namespace when strictly
 > necessary. Otherwise, this could cause issues for the Unpacker.
+
+### Building a new container
+
+Our docker manifests support labels to record provenance information, which can be lately
+accessed by `docker inspect IMAGE_NAME:TAG`.
+
+A full example below:
+
+```bash
+export BASE_IMG_NAME="what goes after the last FROM"
+export IMAGE_FULL_NAME="IMAGE_NAME:TAG"
+docker build \
+    -t "$IMAGE_FULL_NAME" \
+    -f path/to/Dockerfile \
+    --build-arg COMMIT_HASH="$(git rev-parse --verify HEAD)" \
+    --build-arg BASE_IMG_NAME="$BASE_IMG_NAME" \
+    --build-arg BASE_IMG_DIGEST="$(docker pull "$BASE_IMG_NAME" > /dev/null 2>&1 && docker inspect "$BASE_IMG_NAME" --format='{{index .RepoDigests 0}}')" \
+    --build-arg ITWINAI_VERSION="$(grep -Po '(?<=^version = ")[^"]*' pyproject.toml)" \
+    --build-arg CREATION_DATE="$(date +"%Y-%m-%dT%H:%M:%S%:z")" \
+    --build-arg IMAGE_FULL_NAME=$IMAGE_FULL_NAME \ 
+    .
+```

ci/.gitattributes

@@ -0,0 +1 @@
+/sdk/** linguist-generated

ci/.gitignore

@@ -0,0 +1,3 @@
+/sdk
+/.venv
+/**/__pycache__

ci/dagger.json

@@ -0,0 +1,6 @@
+{
+  "name": "itwinai",
+  "sdk": "python",
+  "source": ".",
+  "engineVersion": "v0.13.6"
+}

ci/examples.sh

@@ -0,0 +1,66 @@
+#!/bin/bash
+
+# --------------------------------------------------------------------------------------
+# Part of the interTwin Project: https://www.intertwin.eu/
+#
+# Created by: Matteo Bunino
+#
+# Credit:
+# - Matteo Bunino <[email protected]> - CERN
+# --------------------------------------------------------------------------------------
+
+# Example of running dagger pipelines -- this script is mostly a scratchpad
+
+# Build and run local tests (no HPC required)
+dagger call \
+    build-container --context=.. --dockerfile=../env-files/torch/Dockerfile \
+    test-local
+# Build container with additional requirements
+dagger call \
+    build-container --context=.. --dockerfile=../env-files/torch/Dockerfile \
+        --build-args="REQUIREMENTS=env-files/torch/requirements/cmcc-requirements.txt" \
+    test-local
+
+# Build and publish
+dagger call --name="$(git rev-parse --verify HEAD)" \
+    build-container --context=.. --dockerfile=../env-files/torch/Dockerfile \
+    publish
+
+# Pipeline method: build, test local, push, test remote, and push (publish)
+export COMMIT_HASH=$(git rev-parse --verify HEAD)
+export BASE_IMG_NAME="nvcr.io/nvidia/pytorch:24.05-py3"
+export BASE_IMG_DIGEST="$(docker pull $BASE_IMG_NAME > /dev/null 2>&1 && docker inspect $BASE_IMG_NAME --format='{{index .RepoDigests 0}}' | awk -F'@' '{print $2}')"
+dagger call --name="${COMMIT_HASH}-torch" \
+    build-container --context=.. --dockerfile=../env-files/torch/Dockerfile \
+        --build-args="COMMIT_HASH=$COMMIT_HASH,BASE_IMG_NAME=$BASE_IMG_NAME,BASE_IMG_DIGEST=$BASE_IMG_DIGEST" \
+    test-n-publish --kubeconfig=env:KUBECONFIG_STR --stage=DEV --framework=TORCH \
+    --tag-template='${itwinai_version}-torch${framework_version}-${os_version}'
+
+# Open teminal in newly created container
+dagger call \
+    build-container --context=.. --dockerfile=../env-files/torch/Dockerfile \
+    terminal
+
+
+############## SLIM ###############
+# Build container
+dagger call --name="$(git rev-parse --verify HEAD)"  \
+    build-container --context=.. --dockerfile=../env-files/torch/slim.Dockerfile \
+    test-local
+
+# Test on HPC and publish
+export COMMIT_HASH=$(git rev-parse --verify HEAD)
+export BASE_IMG_NAME="python:3.10-slim"
+export BASE_IMG_DIGEST="$(docker pull $BASE_IMG_NAME > /dev/null 2>&1 && docker inspect $BASE_IMG_NAME --format='{{index .RepoDigests 0}}' | awk -F'@' '{print $2}')"
+dagger call --name="${COMMIT_HASH}-torch-slim" \
+    build-container --context=.. --dockerfile=../env-files/torch/slim.Dockerfile \
+        --build-args="COMMIT_HASH=$COMMIT_HASH,BASE_IMG_NAME=$BASE_IMG_NAME,BASE_IMG_DIGEST=$BASE_IMG_DIGEST" \
+    test-n-publish --kubeconfig=env:KUBECONFIG_STR --stage=DEV --framework=TORCH \
+    --tag-template='${itwinai_version}-slim-torch${framework_version}-${os_version}'
+
+
+# Convert to singularity
+dagger call --name="${COMMIT_HASH}-torch-slim" \
+    build-container --context=.. --dockerfile=../env-files/torch/slim.Dockerfile \
+    singularity --src-container "python:3.12" \
+    export --path my_container.sif

ci/pyproject.toml

@@ -0,0 +1,38 @@
+# --------------------------------------------------------------------------------------
+# Part of the interTwin Project: https://www.intertwin.eu/
+#
+# Created by: Matteo Bunino
+#
+# Credit:
+# - Matteo Bunino <[email protected]> - CERN
+# --------------------------------------------------------------------------------------
+
+[project]
+name = "main"
+version = "0.1.0"
+maintainers = [{ name = "Matteo Bunino", email = "[email protected]" }]
+authors = [{ name = "Matteo Bunino", email = "[email protected]" }]
+requires-python = ">=3.12"
+dependencies = ["dagger-io", "kubernetes>=31.0.0", "ruff>=0.7.3"]
+
+[tool.uv.sources]
+dagger-io = { path = "sdk", editable = true }
+
+[build-system]
+requires = ["hatchling==1.25.0"]
+build-backend = "hatchling.build"
+
+# Ruff configuration: https://docs.astral.sh/ruff/configuration/
+[tool.ruff]
+line-length = 95
+
+[tool.ruff.lint]
+select = ["E", "F", "I", "W"]
+ignore = ["E203"]
+fixable = ["ALL"]
+
+[tool.ruff.format]
+quote-style = "double"
+indent-style = "space"
+skip-magic-trailing-comma = false
+line-ending = "auto"