Add Dockerfiles for development on CPU and GPU

CONTRIBUTING.md

@@ -150,6 +150,40 @@ 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.
+```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
+pip install dist/causalnex-0.11.0-py3-none-any.whl
+```
+
 ## 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 +1,58 @@
+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
+
+# install requirements
+RUN python3 -m pip --no-cache-dir install \
+    'networkx~=2.5' \
+    'numpy>=1.14.2, <2.0' \
+    'pandas>=1.0, <2.0' \
+    'pathos>=0.2.7, <0.3.0' \
+    'pgmpy>=0.1.12, <0.2.0' \
+    'scikit-learn>=0.22.0, <0.25.0, !=0.22.2.post1, !=0.24.1' \
+    'scipy>=1.2.0, <1.7' \
+    'torch>=1.7, <2.0' \
+    'wrapt>=1.11.0, <1.13'
+
+# install test requirements
+RUN python3 -m pip --no-cache-dir install \
+    'Cython>=0.29, <1.0' \
+    'flake8>=3.5, <4.0' \
+    'ipython>=7.0, <7.17' \
+    'isort>=4.3.16, <5.0' \
+    'matplotlib~=3.3' \
+    'mdlp-discretization~=0.3.3' \
+    'mock>=2.0.0, <3.0' \
+    'pre-commit>=2.9.2' \
+    'pygraphviz>=1.5, <2.0' \
+    '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'
+
+# install doc requirements
+RUN python3 -m pip --no-cache-dir install \
+    'click>=7.0, <8.0' \
+    'ipykernel>=4.8.1, <5.0' \
+    'ipython_genutils>=0.2.0' \
+    'jinja2>=2.3, <3.0' \
+    'jupyter_client>=5.1, <7.0' \
+    'Markupsafe<2.1' \
+    'nbconvert>=5.0, <6.0' \
+    'nbsphinx==0.4.2' \
+    'nbstripout==0.3.3' \
+    'patchy>=1.5, <2.0' \
+    'pydot>=1.4, <2.0' \
+    'pygments>=2.6.1, <3.0' \
+    'pygraphviz>=1.5, <2.0' \
+    'recommonmark>=0.5.0, <1.0' \
+    'sphinx-autodoc-typehints>=1.6.0, <2.0' \
+    'sphinx-markdown-tables>=0.0.15, <1.0' \
+    'sphinx>=3.0.4, <4.0' \
+    'sphinx_copybutton>=0.2.5, <1.0' \
+    'sphinx_rtd_theme>=0.4.3, <1.0'

devel-gpu.Dockerfile

@@ -0,0 +1,58 @@
+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
+
+# install requirements
+RUN python3 -m pip --no-cache-dir install \
+    'networkx~=2.5' \
+    'numpy>=1.14.2, <2.0' \
+    'pandas>=1.0, <2.0' \
+    'pathos>=0.2.7, <0.3.0' \
+    'pgmpy>=0.1.12, <0.2.0' \
+    'scikit-learn>=0.22.0, <0.25.0, !=0.22.2.post1, !=0.24.1' \
+    'scipy>=1.2.0, <1.7' \
+    'torch>=1.7, <2.0' \
+    'wrapt>=1.11.0, <1.13'
+
+# install test requirements
+RUN python3 -m pip --no-cache-dir install \
+    'Cython>=0.29, <1.0' \
+    'flake8>=3.5, <4.0' \
+    'ipython>=7.0, <7.17' \
+    'isort>=4.3.16, <5.0' \
+    'matplotlib~=3.3' \
+    'mdlp-discretization~=0.3.3' \
+    'mock>=2.0.0, <3.0' \
+    'pre-commit>=2.9.2' \
+    'pygraphviz>=1.5, <2.0' \
+    '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'
+
+# install doc requirements
+RUN python3 -m pip --no-cache-dir install \
+    'click>=7.0, <8.0' \
+    'ipykernel>=4.8.1, <5.0' \
+    'ipython_genutils>=0.2.0' \
+    'jinja2>=2.3, <3.0' \
+    'jupyter_client>=5.1, <7.0' \
+    'Markupsafe<2.1' \
+    'nbconvert>=5.0, <6.0' \
+    'nbsphinx==0.4.2' \
+    'nbstripout==0.3.3' \
+    'patchy>=1.5, <2.0' \
+    'pydot>=1.4, <2.0' \
+    'pygments>=2.6.1, <3.0' \
+    'pygraphviz>=1.5, <2.0' \
+    'recommonmark>=0.5.0, <1.0' \
+    'sphinx-autodoc-typehints>=1.6.0, <2.0' \
+    'sphinx-markdown-tables>=0.0.15, <1.0' \
+    'sphinx>=3.0.4, <4.0' \
+    'sphinx_copybutton>=0.2.5, <1.0' \
+    'sphinx_rtd_theme>=0.4.3, <1.0'