Add Dockerfiles for development on CPU and GPU

CONTRIBUTING.md

@@ -150,6 +150,41 @@ This command will only work on Unix-like systems and requires `pandoc` to be ins
 
 > ❗ Running `make build-docs` in a Python 3.5 environment may sometimes yield multiple warning messages like the following: `WARNING: toctree contains reference to nonexisting document '04_user_guide/04_user_guide'`. You can simply ignore them or switch to Python 3.6+ when building documentation.
 
+## Developing in Docker
+The Docker images have all the necessary dependencies built in. To develop using the docker containers do the following
+
+1. Build the necessary container
+```bash
+export CONTAINER_TYPE='cpu' # or gpu
+docker build -t quantumblacklabs/causalnex:devel-$CONTAINER_TYPE -f devel-$CONTAINER_TYPE.Dockerfile .
+```
+
+2. Run the container in interactive mode.
+For running on CPU, simply run the docker container:
+```bash
+docker run -it -w /causalnex_src -v $PWD:/causalnex_src quantumblacklabs/causalnex:devel-cpu bash
+```
+
+For the `gpu` type your host machine needs access to a GPU with the CUDA driver installed. The `devel-gpu` image will be able to access the gpu on the host
+```bash
+docker run --gpus all -it -w /causalnex_src -v $PWD:/causalnex_src quantumblacklabs/causalnex:devel-gpu bash
+```
+
+3. Run tests
+```bash
+make test
+```
+
+4. If all tests pass you can build the wheel
+```bash
+make package
+```
+
+5. Now you can install the pip package that has your changes in either the container or on your host machine. The name of installed package will be `causalnex`
+```bash
+make install
+```
+
 ## Hints on pre-commit usage
 The checks will automatically run on all the changed files on each commit.
 Even more extensive set of checks (including the heavy set of `pylint` checks)

devel-cpu.Dockerfile

@@ -0,0 +1,16 @@
+FROM ubuntu:20.04
+
+ENV DEBIAN_FRONTEND=noninteractive
+
+RUN apt-get update -y && apt install -y python3.8 python3-pip libgraphviz-dev graphviz
+RUN ln -s $(which python3) /usr/local/bin/python
+#COPY requirements.txt test_requirements.txt tmp/
+COPY . /tmp
+WORKDIR /tmp
+# install requirements
+#RUN python3 -m pip --no-cache-dir install -r tmp/requirements.txt
+
+# install test requirements which also installs requirements.txt
+RUN python3 -m pip --no-cache-dir install -r test_requirements.txt
+
+RUN python3 -m pip --no-cache-dir install ".[pytorch]"

devel-gpu.Dockerfile

@@ -0,0 +1,14 @@
+FROM nvidia/cuda:11.7.0-base-ubuntu20.04
+
+ENV DEBIAN_FRONTEND=noninteractive
+
+RUN apt-get update -y && apt install -y python3.8 python3-pip libgraphviz-dev graphviz
+RUN ln -s $(which python3) /usr/local/bin/python
+# Copy all files to container as intalling .[pytorch] requires setup.py, which requires other files
+COPY . /tmp
+WORKDIR /tmp
+
+# install test requirements which also installs requirements.txt
+RUN python3 -m pip --no-cache-dir install -r test_requirements.txt
+
+RUN python3 -m pip --no-cache-dir install ".[pytorch]"

test_requirements.txt

@@ -13,4 +13,3 @@ pylint>=2.7.2, <3.0
 pytest-cov>=2.5, <3.0
 pytest-mock>=1.7.1,<2.0
 pytest>=4.3.0,<5.0
-scikit-learn>=0.24.2 # not directly required, pinned by Snyk to avoid a vulnerability