aiagents4pharma 1.47.0__py3-none-any.whl → 1.48.1__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
@@ -33,6 +33,7 @@ RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-ins
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  && update-alternatives --install /usr/bin/python python /usr/bin/python${PYTHON_VERSION} 1
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  FROM python-install AS uv-install
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+ ARG INSTALL_CUDA=true
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  WORKDIR /app
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  # Install UV package manager and dependencies
@@ -42,14 +43,19 @@ RUN curl -LsSf https://astral.sh/uv/install.sh | sh && \
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  export UV_PROJECT_ENVIRONMENT="/opt/venv" && \
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  uv sync --frozen --extra dev --no-install-project --python python${PYTHON_VERSION} && \
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  . /opt/venv/bin/activate && \
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+ if [ "$INSTALL_CUDA" = "true" ]; then \
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  uv pip install \
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  --extra-index-url=https://pypi.nvidia.com \
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  --index-strategy unsafe-best-match \
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- cudf-cu12 dask-cudf-cu12 && \
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+ cudf-cu12 dask-cudf-cu12; \
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+ else \
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+ echo "Skipping RAPIDS packages for CPU build"; \
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+ fi && \
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  uv cache clean
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  FROM ${BASE_IMAGE} AS runtime
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  ARG PYTHON_VERSION=3.12
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+ ARG INSTALL_CUDA=true
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  LABEL maintainer="talk2aiagents4pharma"
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  LABEL version="1.0.0"
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  LABEL description="AI Agents for Pharma - Streamlit Application"
@@ -58,6 +64,7 @@ LABEL description="AI Agents for Pharma - Streamlit Application"
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  RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
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  ca-certificates \
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  curl \
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+ gnupg \
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  libmagic1 \
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  libopenblas0 \
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  libomp5 \
@@ -66,6 +73,27 @@ RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-ins
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  && update-alternatives --install /usr/bin/python3 python3 /usr/bin/python${PYTHON_VERSION} 1 \
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  && update-alternatives --install /usr/bin/python python /usr/bin/python${PYTHON_VERSION} 1
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+ # Install CUDA runtime libraries required by cudf/cupy (optional)
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+ RUN if [ "$INSTALL_CUDA" = "true" ]; then \
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+ curl -fsSL https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2404/x86_64/3bf863cc.pub \
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+ | gpg --dearmor -o /usr/share/keyrings/nvidia-cuda-keyring.gpg && \
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+ echo "deb [signed-by=/usr/share/keyrings/nvidia-cuda-keyring.gpg] https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2404/x86_64/ /" \
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+ > /etc/apt/sources.list.d/nvidia-cuda.list && \
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+ apt-get update && \
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+ DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
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+ cuda-cudart-12-6 \
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+ cuda-cudart-dev-12-6 \
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+ cuda-nvrtc-12-6 \
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+ cuda-nvrtc-dev-12-6 \
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+ libcublas-12-6 \
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+ libcusparse-12-6 \
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+ && rm -rf /var/lib/apt/lists/*; \
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+ else \
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+ echo "Skipping CUDA installation"; \
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+ fi
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+
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+ ENV LD_LIBRARY_PATH=/usr/local/cuda/lib64
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+
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  # Copy UV virtual environment from build stage
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  COPY --from=uv-install /opt/venv /opt/venv
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@@ -11,11 +11,11 @@ LANGCHAIN_API_KEY=your_langchain_api_key_here
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  NVIDIA_API_KEY=your_nvidia_api_key_here
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  # Set environment variables for data loader
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- MILVUS_HOST=localhost
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+ MILVUS_HOST=milvus-standalone
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  MILVUS_PORT=19530
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  MILVUS_USER=root
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  MILVUS_PASSWORD=Milvus
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- MILVUS_DATABASE=your_database_name_here
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+ MILVUS_DATABASE=t2kg_primekg
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  # Specify the data directory for multimodal data to your own data directory
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  # DATA_DIR=/your_absolute_path_to_your_data_dir/
@@ -4,7 +4,7 @@ services:
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  # talk2aiagents4pharma with automatic data loading via entrypoint
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  talk2aiagents4pharma:
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  container_name: talk2aiagents4pharma
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- image: vpatientengine/talk2aiagents4pharma:latest
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+ image: vpatientengine/talk2aiagents4pharma:latest-cpu
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  platform: linux/amd64
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  ports:
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  - "8501:8501"
@@ -11,11 +11,11 @@ LANGCHAIN_API_KEY=your_langchain_api_key_here
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  NVIDIA_API_KEY=your_nvidia_api_key_here
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  # Set environment variables for data loader
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- MILVUS_HOST=localhost
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+ MILVUS_HOST=milvus-standalone
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  MILVUS_PORT=19530
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  MILVUS_USER=root
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  MILVUS_PASSWORD=Milvus
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- MILVUS_DATABASE=your_database_name_here
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+ MILVUS_DATABASE=t2kg_primekg
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  # Specify the data directory for multimodal data to your own data directory
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  # DATA_DIR=/your_absolute_path_to_your_data_dir/
@@ -4,7 +4,7 @@ services:
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  # talk2aiagents4pharma with automatic data loading via entrypoint
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  talk2aiagents4pharma:
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  container_name: talk2aiagents4pharma
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- image: vpatientengine/talk2aiagents4pharma:latest
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+ image: vpatientengine/talk2aiagents4pharma:latest-gpu
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  platform: linux/amd64
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  ports:
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  - "8501:8501"
@@ -53,7 +53,7 @@ LANGCHAIN_API_KEY=your_langchain_api_key_here
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  NVIDIA_API_KEY=your_nvidia_api_key_here
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55
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  # Set environment variables for data loader
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- MILVUS_HOST=localhost
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+ MILVUS_HOST=milvus-standalone
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  MILVUS_PORT=19530
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  MILVUS_USER=root
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  MILVUS_PASSWORD=Milvus
@@ -121,3 +121,34 @@ To resolve permission issues, you can:
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  - Review the official Docker documentation on [Windows permission requirements](https://docs.docker.com/desktop/setup/install/windows-permission-requirements/).
123
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  - Alternatively, follow the community discussion and solutions on [Docker Community Forums](https://forums.docker.com/t/error-when-trying-to-run-windows-containers-docker-client-must-be-run-with-elevated-privileges/136619).
124
+
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+ ---
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+
127
+ ### Build Images Locally
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+
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+ If you prefer to build the images yourself:
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+
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+ ```sh
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+ git clone https://github.com/VirtualPatientEngine/AIAgents4Pharma.git
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+ cd AIAgents4Pharma
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+ ```
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+
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+ **GPU build** (overwrites the `latest-gpu` tag locally)
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+
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+ ```sh
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+ docker build --platform=linux/amd64 \
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+ -t vpatientengine/talk2aiagents4pharma:latest-gpu \
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+ -f aiagents4pharma/talk2aiagents4pharma/Dockerfile \
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+ --build-arg INSTALL_CUDA=true \
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+ .
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+ ```
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+
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+ **CPU build** (overwrites the `latest-cpu` tag locally)
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+
148
+ ```sh
149
+ docker build --platform=linux/amd64 \
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+ -t vpatientengine/talk2aiagents4pharma:latest-cpu \
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+ -f aiagents4pharma/talk2aiagents4pharma/Dockerfile \
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+ --build-arg INSTALL_CUDA=false \
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+ .
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+ ```
@@ -33,6 +33,7 @@ RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-ins
33
33
  && update-alternatives --install /usr/bin/python python /usr/bin/python${PYTHON_VERSION} 1
34
34
 
35
35
  FROM python-install AS uv-install
36
+ ARG INSTALL_CUDA=true
36
37
  WORKDIR /app
37
38
 
38
39
  # Install UV package manager and dependencies
@@ -42,14 +43,19 @@ RUN curl -LsSf https://astral.sh/uv/install.sh | sh && \
42
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  export UV_PROJECT_ENVIRONMENT="/opt/venv" && \
43
44
  uv sync --frozen --extra dev --no-install-project --python python${PYTHON_VERSION} && \
44
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  . /opt/venv/bin/activate && \
45
- uv pip install \
46
- --extra-index-url=https://pypi.nvidia.com \
47
- --index-strategy unsafe-best-match \
48
- cudf-cu12 dask-cudf-cu12 && \
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+ if [ "$INSTALL_CUDA" = "true" ]; then \
47
+ uv pip install \
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+ --extra-index-url=https://pypi.nvidia.com \
49
+ --index-strategy unsafe-best-match \
50
+ cudf-cu12 dask-cudf-cu12; \
51
+ else \
52
+ echo "Skipping RAPIDS packages for CPU build"; \
53
+ fi && \
49
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  uv cache clean
50
55
 
51
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  FROM ${BASE_IMAGE} AS runtime
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  ARG PYTHON_VERSION=3.12
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+ ARG INSTALL_CUDA=true
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  LABEL maintainer="talk2knowledgegraphs"
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  LABEL version="1.0.0"
55
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  LABEL description="AI Agents for Pharma - Knowledge Graphs Application"
@@ -58,6 +64,7 @@ LABEL description="AI Agents for Pharma - Knowledge Graphs Application"
58
64
  RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
59
65
  ca-certificates \
60
66
  curl \
67
+ gnupg \
61
68
  libmagic1 \
62
69
  libopenblas0 \
63
70
  libomp5 \
@@ -66,6 +73,27 @@ RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-ins
66
73
  && update-alternatives --install /usr/bin/python3 python3 /usr/bin/python${PYTHON_VERSION} 1 \
67
74
  && update-alternatives --install /usr/bin/python python /usr/bin/python${PYTHON_VERSION} 1
68
75
 
76
+ # Install CUDA runtime libraries required by cudf/cupy (optional)
77
+ RUN if [ "$INSTALL_CUDA" = "true" ]; then \
78
+ curl -fsSL https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2404/x86_64/3bf863cc.pub \
79
+ | gpg --dearmor -o /usr/share/keyrings/nvidia-cuda-keyring.gpg && \
80
+ echo "deb [signed-by=/usr/share/keyrings/nvidia-cuda-keyring.gpg] https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2404/x86_64/ /" \
81
+ > /etc/apt/sources.list.d/nvidia-cuda.list && \
82
+ apt-get update && \
83
+ DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
84
+ cuda-cudart-12-6 \
85
+ cuda-cudart-dev-12-6 \
86
+ cuda-nvrtc-12-6 \
87
+ cuda-nvrtc-dev-12-6 \
88
+ libcublas-12-6 \
89
+ libcusparse-12-6 \
90
+ && rm -rf /var/lib/apt/lists/*; \
91
+ else \
92
+ echo "Skipping CUDA installation"; \
93
+ fi
94
+
95
+ ENV LD_LIBRARY_PATH=/usr/local/cuda/lib64
96
+
69
97
  # Copy UV virtual environment from build stage
70
98
  COPY --from=uv-install /opt/venv /opt/venv
71
99
 
@@ -11,11 +11,11 @@ LANGCHAIN_API_KEY=your_langchain_api_key_here
11
11
  NVIDIA_API_KEY=your_nvidia_api_key_here
12
12
 
13
13
  # Set environment variables for data loader
14
- MILVUS_HOST=localhost
14
+ MILVUS_HOST=milvus-standalone
15
15
  MILVUS_PORT=19530
16
16
  MILVUS_USER=root
17
17
  MILVUS_PASSWORD=Milvus
18
- MILVUS_DATABASE=your_database_name_here
18
+ MILVUS_DATABASE=t2kg_primekg
19
19
 
20
20
  # Specify the data directory for multimodal data to your own data directory
21
21
  # DATA_DIR=/your_absolute_path_to_your_data_dir/
@@ -4,7 +4,7 @@ services:
4
4
  # talk2knowledgegraphs with automatic data loading via entrypoint
5
5
  talk2knowledgegraphs:
6
6
  container_name: talk2knowledgegraphs
7
- image: vpatientengine/talk2knowledgegraphs:latest
7
+ image: vpatientengine/talk2knowledgegraphs:latest-cpu
8
8
  platform: linux/amd64
9
9
  ports:
10
10
  - "8501:8501"
@@ -11,11 +11,11 @@ LANGCHAIN_API_KEY=your_langchain_api_key_here
11
11
  NVIDIA_API_KEY=your_nvidia_api_key_here
12
12
 
13
13
  # Set environment variables for data loader
14
- MILVUS_HOST=localhost
14
+ MILVUS_HOST=milvus-standalone
15
15
  MILVUS_PORT=19530
16
16
  MILVUS_USER=root
17
17
  MILVUS_PASSWORD=Milvus
18
- MILVUS_DATABASE=your_database_name_here
18
+ MILVUS_DATABASE=t2kg_primekg
19
19
 
20
20
  # Specify the data directory for multimodal data to your own data directory
21
21
  # DATA_DIR=/your_absolute_path_to_your_data_dir/
@@ -4,7 +4,7 @@ services:
4
4
  # talk2knowledgegraphs with automatic data loading via entrypoint
5
5
  talk2knowledgegraphs:
6
6
  container_name: talk2knowledgegraphs
7
- image: vpatientengine/talk2knowledgegraphs:latest
7
+ image: vpatientengine/talk2knowledgegraphs:latest-gpu
8
8
  platform: linux/amd64
9
9
  ports:
10
10
  - "8501:8501"
@@ -64,7 +64,7 @@ LANGCHAIN_API_KEY=your_langchain_api_key_here
64
64
  NVIDIA_API_KEY=your_nvidia_api_key_here
65
65
 
66
66
  # Set environment variables for data loader
67
- MILVUS_HOST=localhost
67
+ MILVUS_HOST=milvus-standalone
68
68
  MILVUS_PORT=19530
69
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  MILVUS_USER=root
70
70
  MILVUS_PASSWORD=Milvus
@@ -132,3 +132,34 @@ To resolve permission issues, you can:
132
132
 
133
133
  - Review the official Docker documentation on [Windows permission requirements](https://docs.docker.com/desktop/setup/install/windows-permission-requirements/).
134
134
  - Alternatively, follow the community discussion and solutions on [Docker Community Forums](https://forums.docker.com/t/error-when-trying-to-run-windows-containers-docker-client-must-be-run-with-elevated-privileges/136619).
135
+
136
+ ---
137
+
138
+ ### Build Images Locally
139
+
140
+ To build the Docker images yourself:
141
+
142
+ ```sh
143
+ git clone https://github.com/VirtualPatientEngine/AIAgents4Pharma.git
144
+ cd AIAgents4Pharma
145
+ ```
146
+
147
+ **GPU build** (overwrites the `latest-gpu` tag locally)
148
+
149
+ ```sh
150
+ docker build --platform=linux/amd64 \
151
+ -t vpatientengine/talk2knowledgegraphs:latest-gpu \
152
+ -f aiagents4pharma/talk2knowledgegraphs/Dockerfile \
153
+ --build-arg INSTALL_CUDA=true \
154
+ .
155
+ ```
156
+
157
+ **CPU build** (overwrites the `latest-cpu` tag locally)
158
+
159
+ ```sh
160
+ docker build --platform=linux/amd64 \
161
+ -t vpatientengine/talk2knowledgegraphs:latest-cpu \
162
+ -f aiagents4pharma/talk2knowledgegraphs/Dockerfile \
163
+ --build-arg INSTALL_CUDA=false \
164
+ .
165
+ ```
@@ -150,6 +150,7 @@ class DynamicDataLoader:
150
150
  self.normalize_vectors = self.use_gpu # Only normalize for GPU (original logic)
151
151
  self.vector_index_type = "GPU_CAGRA" if self.use_gpu else "HNSW"
152
152
  self.metric_type = "IP" if self.use_gpu else "COSINE"
153
+ self.vector_index_params = self._build_vector_index_params()
153
154
 
154
155
  logger.info("Loader Configuration:")
155
156
  logger.info(" Using GPU acceleration: %s", self.use_gpu)
@@ -284,6 +285,29 @@ class DynamicDataLoader:
284
285
  else:
285
286
  return list(data)
286
287
 
288
+ def _build_vector_index_params(self) -> dict[str, Any]:
289
+ """Return index params tuned for the selected backend."""
290
+ base_params: dict[str, Any] = {
291
+ "index_type": self.vector_index_type,
292
+ "metric_type": self.metric_type,
293
+ }
294
+
295
+ if self.vector_index_type == "GPU_CAGRA":
296
+ base_params["params"] = {
297
+ "graph_degree": int(os.getenv("CAGRA_GRAPH_DEGREE", "32")),
298
+ "intermediate_graph_degree": int(
299
+ os.getenv("CAGRA_INTERMEDIATE_GRAPH_DEGREE", "40")
300
+ ),
301
+ "search_width": int(os.getenv("CAGRA_SEARCH_WIDTH", "64")),
302
+ }
303
+ elif self.vector_index_type == "HNSW":
304
+ base_params["params"] = {
305
+ "M": int(os.getenv("HNSW_M", "16")),
306
+ "efConstruction": int(os.getenv("HNSW_EF_CONSTRUCTION", "200")),
307
+ }
308
+
309
+ return base_params
310
+
287
311
  def connect_to_milvus(self):
288
312
  """Connect to Milvus and setup database."""
289
313
  logger.info("Connecting to Milvus at %s:%s", self.milvus_host, self.milvus_port)
@@ -442,10 +466,7 @@ class DynamicDataLoader:
442
466
  )
443
467
  collection.create_index(
444
468
  field_name="desc_emb",
445
- index_params={
446
- "index_type": self.vector_index_type,
447
- "metric_type": self.metric_type,
448
- },
469
+ index_params=self.vector_index_params.copy(),
449
470
  index_name="desc_emb_index",
450
471
  )
451
472
 
@@ -569,18 +590,12 @@ class DynamicDataLoader:
569
590
  )
570
591
  collection.create_index(
571
592
  field_name="desc_emb",
572
- index_params={
573
- "index_type": self.vector_index_type,
574
- "metric_type": self.metric_type,
575
- },
593
+ index_params=self.vector_index_params.copy(),
576
594
  index_name="desc_emb_index",
577
595
  )
578
596
  collection.create_index(
579
597
  field_name="feat_emb",
580
- index_params={
581
- "index_type": self.vector_index_type,
582
- "metric_type": self.metric_type,
583
- },
598
+ index_params=self.vector_index_params.copy(),
584
599
  index_name="feat_emb_index",
585
600
  )
586
601
 
@@ -706,10 +721,7 @@ class DynamicDataLoader:
706
721
  )
707
722
  collection.create_index(
708
723
  field_name="feat_emb",
709
- index_params={
710
- "index_type": self.vector_index_type,
711
- "metric_type": self.metric_type,
712
- },
724
+ index_params=self.vector_index_params.copy(),
713
725
  index_name="feat_emb_index",
714
726
  )
715
727
 
@@ -796,8 +808,7 @@ class DynamicDataLoader:
796
808
  logger.info(" %s: %d entities", coll, collection.num_entities)
797
809
 
798
810
  except Exception:
799
- logger.error("Error occurred during data loading")
800
- logger.debug("Detailed error information available in debug mode")
811
+ logger.exception("Error occurred during data loading")
801
812
  raise
802
813
 
803
814
 
@@ -867,8 +878,7 @@ def main():
867
878
  logger.info("Data loading interrupted by user")
868
879
  sys.exit(1)
869
880
  except Exception:
870
- logger.error("Fatal error occurred during data loading")
871
- logger.debug("Detailed error information available in debug mode")
881
+ logger.exception("Fatal error occurred during data loading")
872
882
  sys.exit(1)
873
883
 
874
884
 
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: aiagents4pharma
3
- Version: 1.47.0
3
+ Version: 1.48.1
4
4
  Summary: AI Agents for drug discovery, drug development, and other pharmaceutical R&D.
5
5
  License-File: LICENSE
6
6
  Classifier: License :: OSI Approved :: MIT License
@@ -1,9 +1,9 @@
1
1
  aiagents4pharma/__init__.py,sha256=B-tLRCbWgti-jlCnW_qknNKrG4j1t9nhBb-gXaz0Wtg,187
2
2
  aiagents4pharma/talk2aiagents4pharma/.dockerignore,sha256=-hAM7RzkGbjDeU411-kXOmYzNfl3Z9OlLWvN9zMDAXE,89
3
- aiagents4pharma/talk2aiagents4pharma/Dockerfile,sha256=J2QvwifcCxtz9EzPaq99zhSygHV9ADsB5ZQ_cmiwATI,3533
3
+ aiagents4pharma/talk2aiagents4pharma/Dockerfile,sha256=yozGxCQVzd98dLs7DTLyQB_qfYZtYWtmhSqWsUfWL_Y,4542
4
4
  aiagents4pharma/talk2aiagents4pharma/README.md,sha256=0eGxj7jxi_LrCvX-4I4KrQv-7T2ivo3pqLslG7suaCk,74
5
5
  aiagents4pharma/talk2aiagents4pharma/__init__.py,sha256=gjVTAhBHKPEFBbv_2T-MWuDdwHhAKfWIo-lQSrcsLNE,97
6
- aiagents4pharma/talk2aiagents4pharma/install.md,sha256=5oyy9P8fd03x3f_jOFZTGg2G1AzxMIOrH2vVd8ZS4Iw,4201
6
+ aiagents4pharma/talk2aiagents4pharma/install.md,sha256=cJPJmg66mT9wCALF1eywKgJb2xKK2r9zbGTCZy6i128,4892
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- aiagents4pharma-1.47.0.dist-info/licenses/LICENSE,sha256=IcIbyB1Hyk5ZDah03VNQvJkbNk2hkBCDqQ8qtnCvB4Q,1077
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+ aiagents4pharma-1.48.1.dist-info/licenses/LICENSE,sha256=IcIbyB1Hyk5ZDah03VNQvJkbNk2hkBCDqQ8qtnCvB4Q,1077
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