post-init.sh

#!/bin/bash

# =============================================================================
# AiiDA-RenkuLab Session Initialization Script
# Consolidated setup and initialization for Materials Cloud Archive exploration
# =============================================================================

set -e

echo "===== AiiDA-RenkuLab Session Setup ====="

project_dir="$(pwd)/work/renku2-aiida-integration"
script_dir="${project_dir}/.scripts"
archive_dir="${project_dir}/data/aiida"

# Export AIIDA_PATH environment variable
export AIIDA_PATH=$HOME

# Make scripts executable
echo "Making scripts executable..."
chmod +x "${script_dir}/fetch_mca_metadata.py" 2>/dev/null || true
chmod +x "${script_dir}/process_notebook.py" 2>/dev/null || true

# Create necessary directories
echo "Creating directories..."
mkdir -p "$archive_dir"
mkdir -p "/tmp/renku_sessions" 2>/dev/null || true

# =============================================================================
# METADATA PROCESSING
# =============================================================================

if [ -n "$archive_url" ]; then
    echo ""
    echo "Archive URL detected: $archive_url"

    # Normalize URL by removing /content suffix if present
    normalized_url="$archive_url"
    if [[ "$normalized_url" == *"/content" ]]; then
        normalized_url="${normalized_url%/content}"
        echo "Normalized URL (removed /content): $normalized_url"
    fi

    # Verify URL format using normalized URL
    if [[ "$normalized_url" != *"/records/"* ]] || [[ "$normalized_url" != *"/files/"* ]] || [[ "$normalized_url" != *".aiida"* ]]; then
        echo "Error: URL does not match expected Materials Cloud Archive format"
        echo "Expected: https://archive.materialscloud.org/records/{record_id}/files/{filename.aiida}"
        echo ""
        echo "Continuing with manual setup mode..."
        unset archive_url
    else
        # Extract basic info for display using normalized URL
        if [[ "$normalized_url" =~ /files/([^/?]+) ]]; then
            archive_filename="${BASH_REMATCH[1]}"
            archive_filename=$(python3 -c "import urllib.parse; print(urllib.parse.unquote('$archive_filename'))")
            echo "Archive filename: $archive_filename"
        fi

        if [[ "$normalized_url" =~ /records/([^/]+)/ ]]; then
            record_id="${BASH_REMATCH[1]}"
            echo "Record ID: $record_id"
        fi

        # Fetch metadata from Materials Cloud Archive
        echo "Fetching dataset metadata from Materials Cloud Archive..."
        if python3 "${script_dir}/fetch_mca_metadata.py"; then
            echo "✓ Metadata fetched successfully"

        else
            echo "⚠ Warning: Failed to fetch metadata, continuing with basic info"
            # Set basic environment variables from URL parsing
            export MCA_ARCHIVE_FILENAME="$archive_filename"
            export MCA_AIIDA_PROFILE=$(python3 -c "import os; print(os.path.splitext('$archive_filename')[0])" 2>/dev/null || echo "aiida-renku")
        fi
    fi
else
    echo "No archive URL provided - setting up for manual archive import"
fi

# =============================================================================
# NOTEBOOK PROCESSING
# =============================================================================

echo ""
echo "Processing notebook template..."
if python3 "${script_dir}/process_notebook.py"; then
    echo "✓ Notebook processed successfully"
else
    echo "Warning: Failed to process notebook template"
    # Copy template as fallback
    if [ -f "${project_dir}/notebooks/.explore_template.ipynb" ] && [ ! -f "${project_dir}/notebooks/explore.ipynb" ]; then
        cp "${project_dir}/notebooks/.explore_template.ipynb" "${project_dir}/notebooks/explore.ipynb"
        echo "✓ Used template notebook as fallback"
    fi
fi

echo ""
echo "===== Setup Complete ====="
echo ""
echo "Ready to explore! Open notebooks/explore.ipynb to get started."
echo ""
if [ -n "$archive_url" ]; then
    echo "Next steps:"
    echo "  1. Open the notebook to see dataset information"
    echo "  2. Run the archive download cell to fetch the data"
    echo "  3. Run the AiiDA setup cell to create the profile"
    echo "  4. Start exploring your data!"
else
    echo "Next steps:"
    echo "   1. Open the notebook for manual setup instructions"
    echo "   2. Download or upload your .aiida archive"
    echo "   3. Follow the notebook instructions to import"
fi
echo ""