Merge pull request #387 from asogaard/update-docker

Update Docker image

README.md

@@ -84,6 +84,34 @@ depending on your setup to your `.bashrc` script or similar to make sure that th
 </blockquote>
 </details>
 
+<details>
+<summary><b>Running in Docker</b></summary>
+<blockquote>
+
+If you want to run GraphNeT (with IceTray), and don't intend to contribute to the package, consider using the provided [Docker image](https://hub.docker.com/repository/docker/asogaard/graphnet). With Docker, you can then run GraphNeT as:
+```bash
+$ docker run --rm -it asogaard/graphnet:latest
+🐳 graphnet@dc423315742c ❯ ~/graphnet $ python examples/01_icetray/01_convert_i3_files.py sqlite icecube-upgrade
+graphnet: INFO     2023-01-24 13:41:27 - get_logger - Writing log to logs/graphnet_20230124-134127.log
+(...)
+graphnet: INFO     2023-01-24 13:41:46 - SQLiteDataConverter.info - Saving results to /root/graphnet/data/examples/outputs/convert_i3_files/ic86
+graphnet: INFO     2023-01-24 13:41:46 - SQLiteDataConverter.info - Processing 1 I3 file(s) in main thread (not multiprocessing)
+  0%|                                                                                                                             | 0/1 [00:00<?, ?file(s)/s]graphnet: WARNING  2023-01-24 13:42:26 - SQLiteDataConverter.warning - No data saved to /root/graphnet/data/examples/outputs/convert_i3_files/ic86/upgrade_genie_step4_140028_000998_first_5_frames.db
+100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:39<00:00, 39.79s/file(s)]
+graphnet: INFO     2023-01-24 13:42:26 - SQLiteDataConverter.info - Merging files output by current instance.
+graphnet: INFO     2023-01-24 13:42:26 - SQLiteDataConverter.info - Merging 1 database files
+100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 413.88it/s]
+```
+This should allow you to run all provided examples (excluding the specialised ones requiring [PISA](https://github.com/icecube/pisa)) out of the box, and to start working on your own analysis scripts.
+
+You can use any of the following Docker image tags:
+* `main`: Image corresponding to the latest push to the `main` branch.
+* `latest`: Image corresponding to the latest named tagged version of `graphnet`.
+* `vX.Y.Z`: Image corresponding to the specific named tagged version of `graphnet`.
+
+</blockquote>
+</details>
+
 
 ## :ringed_planet:  Use cases
 
@@ -170,4 +198,4 @@ GraphNeT has an Apache 2.0 license, as found in the [LICENSE](LICENSE) file.
 This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 890778, and the PUNCH4NFDI consortium via DFG fund “NFDI39/1”.
 
 
-[^1]: Examples of this are shown in the [examples/convert_i3_files.py](examples/convert_i3_files.py) script
+[^1]: Examples of this are shown in the [examples/01_icetray/01_convert_i3_files.py](./examples/01_icetray/01_convert_i3_files.py) script

docker/dockerfile

@@ -1,22 +1,42 @@
-FROM icecube/icetray:combo-stable
+# Reference image (large), for missing components.
+FROM icecube/icetray:combo-stable as combo
 
-ARG TORCH=1.9.1
-ARG PYG=2.0.1
-ARG CUDA=cpu
+# Base image.
+FROM icecube/icetray:combo-stable-slim as main
 
+# Argument(s).
+ARG HARDWARE=cpu
+
+# Copy over missing libraries in slim.
+COPY --from=combo /usr/lib/x86_64-linux-gnu/libboost_chrono.so.1.71.0 /usr/lib/x86_64-linux-gnu/
+COPY --from=combo /usr/lib/x86_64-linux-gnu/libboost_atomic.so.1.71.0 /usr/lib/x86_64-linux-gnu/
+
+# Install pip.
+RUN wget https://bootstrap.pypa.io/get-pip.py && python3 get-pip.py && rm get-pip.py
+
+# Updating python packages. Specific to `icecube/icetray:combo*`.
 RUN pip install --upgrade pip && \
     pip install wheel setuptools==59.5.0 && \
     pip install --upgrade astropy && \
-    pip install --ignore-installed PyYAML && \
-    pip install torch==${TORCH}+${CUDA} -f https://download.pytorch.org/whl/${CUDA}/torch_stable.html && \
-    pip install torch-cluster==1.5.9 -f https://data.pyg.org/whl/torch-${TORCH}+${CUDA}.html && \
-    pip install torch-scatter==2.0.9 -f https://data.pyg.org/whl/torch-${TORCH}+${CUDA}.html && \
-    pip install torch-sparse==0.6.12 -f https://data.pyg.org/whl/torch-${TORCH}+${CUDA}.html && \
-    pip install torch-spline-conv==1.2.1 -f https://data.pyg.org/whl/torch-${TORCH}+${CUDA}.html && \
-    pip install torch-geometric==${PYG} -f https://data.pyg.org/whl/torch-${TORCH}+${CUDA}.html
+    pip install --ignore-installed PyYAML
+
+# Copy checked out package code to appropriate destination in image.
+WORKDIR /root/graphnet
+ADD . /root/graphnet/
+
+# Install GraphNeT and required dependencies.
+RUN pip install -r requirements/torch_${HARDWARE}.txt
+RUN pip install -e .[develop,torch]
+
+# Create missing alias(es) in slim.
+RUN echo 'alias python="python3"' >> ~/.bashrc
 
-RUN pip install git+https://github.com/icecube/graphnet.git#egg=graphnet[develop,torch]
+# Stylise command line prompt
+RUN echo 'PS1="🐳 \[\033[38;2;86;138;242m\]graphnet@\h \[\033[0m\]❯ \[\033[0;34m\]\w \[\033[0m\]\$ "' >> ~/.bashrc
+RUN echo 'PS2="\[\033[38;5;236m\]❯\[\033[38;5;239m\]❯\[\033[0m\]❯ "' >> ~/.bashrc
 
-WORKDIR /root
+# Enable colours in terminal.
+#ENV TERM xterm-256color
 
+# Default command for executing container.
 CMD [ "/bin/bash" ]