Add Docker support to easily launch the server

.env.template

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+# The port the executor can be reached on
+BEFLOW_GATEWAY_PORT=
+# The password to the redis database only workers and the executor need this
+BEFLOW_REDIS_PASSWORD=
+# If ForceBalance tmp files should be kept?
+BEFLOW_KEEP_TMP_FILES=
+# bind to the local host to ensure the executor can reach redis
+BEFLOW_REDIS_ADDRESS="0.0.0.0"

Dockerfile

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+FROM mambaorg/micromamba:1.5.8
+
+LABEL org.opencontainers.image.source=https://github.com/openforcefield/openff-bespokefit
+LABEL org.opencontainers.image.description="Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules."
+LABEL org.opencontainers.image.licenses=MIT
+
+# Don't buffer stdout & stderr streams, so if there is a crash no partial buffer output is lost
+# https://docs.python.org/3/using/cmdline.html#cmdoption-u
+ENV PYTHONUNBUFFERED=1
+
+COPY --chown=$MAMBA_USER:$MAMBA_USER devtools/conda-envs/bespokefit-server.yaml /tmp/env.yaml
+COPY --chown=$MAMBA_USER:$MAMBA_USER openff /tmp/openff
+COPY --chown=$MAMBA_USER:$MAMBA_USER LICENSE README.md setup.cfg setup.py /tmp/
+RUN micromamba install -y -n base git -f /tmp/env.yaml && \
+    micromamba clean --all --yes
+
+# Ensure that conda environment is automatically activated
+# https://github.com/mamba-org/micromamba-docker#running-commands-in-dockerfile-within-the-conda-environment
+ARG MAMBA_DOCKERFILE_ACTIVATE=1
+RUN python -m pip install --no-deps -e .
+
+WORKDIR /home/mambauser
+RUN mkdir /home/mambauser/.OpenEye
+ENV OE_LICENSE=/home/mambauser/.OpenEye/oe_license.txt

compose.yml

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+version: '3'
+
+services:
+  falcbot:
+    command: openff-bespoke executor launch --launch-redis --n-optimizer-workers 0 --n-qc-compute-workers 0 --n-fragmenter-workers 0 --directory bespoke-executor
+    build: .
+    container_name: "bepokefit-server"
+    ports:
+      - 80:8000
+    volumes:
+      - type: bind
+        source: $HOME/.OpenEye/
+        target: /home/mambauser/.OpenEye/
+    env_file:
+      - .env

devtools/conda-envs/bespokefit-server.yaml

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+name: bespokefit-server
+
+channels:
+  - openeye
+  - conda-forge
+
+dependencies:
+
+    # Base depends
+  - python
+  - pip
+
+    ### Core dependencies.
+
+  - numpy
+  - pydantic >=1.10.8,<2.0.0a0
+  - pyyaml
+  - tqdm
+  - rich
+  - click
+  - click-option-group
+  - rdkit
+  - openff-utilities
+  - openff-toolkit-base =0.15
+  - openff-units
+  - openff-qcsubmit
+  - versioneer
+
+    # Optional
+  - openff-fragmenter-base
+  - openeye-toolkits
+
+    ### Bespoke dependencies
+
+  - qcelemental
+  - chemper
+  - qcengine
+    # Executor
+  - uvicorn
+  - fastapi
+  - starlette
+  - celery
+  - httpx
+  - redis-server
+  - redis-py