added docker compose functionality for quick testing

2 files changed, 66 insertions, 0 deletions

diff --git a/Dockerfile b/Dockerfile
new file mode 100644
index 0000000..6e793c2
--- /dev/null
+++ b/Dockerfile
@@ -0,0 +1,47 @@
+FROM ubuntu:20.04 AS builder
+
+LABEL maintainer="Navan Chauhan <navanchauhan@gmail.com>" \
+        org.label-schema.name="Curie Module" \
+        org.label-schema.description="https://navanchauhan.github.io/Curie"
+
+ENV DEBIAN_FRONTEND noninteractive
+RUN apt-get update && apt-get install -y \
+    git \
+    libopenbabel-dev \
+    libopenbabel6 \
+    pymol \
+    python3-distutils \
+    python3-lxml \
+    python3-openbabel \
+    python3-pymol \
+    python3-pip \
+    openbabel \
+    autodock-vina \
+    pandoc \
+    texlive-xetex \
+    imagemagick \
+    python3-rdkit \
+    libmysqlclient-dev \
+    mysql-client \
+    && apt-get clean && rm -rf /var/lib/apt/lists/*
+
+EXPOSE 8080
+
+WORKDIR /curie-web
+
+COPY requirements.txt /curie-web
+RUN python3 -m pip install -r requirements.txt
+
+# Install PLIP
+RUN git clone https://github.com/navanchauhan/plip source \
+    && cd source \
+    && python3 setup.py install \
+    && cd .. \
+    && rm -r source
+
+COPY config.ini /curie-web
+COPY app /curie-web/app
+
+COPY run.py /curie-web
+COPY api.py /curie-web
+CMD gunicorn -w 4 api:app -k uvicorn.workers.UvicornWorker -b "0.0.0.0:8080"
diff --git a/docker-compose.yml b/docker-compose.yml
new file mode 100644
index 0000000..33f5b2b
--- /dev/null
+++ b/docker-compose.yml
@@ -0,0 +1,19 @@
+version: "2"
+services:
+  app:
+    build: .
+    links:
+      - db
+    ports:
+      - "8080:8080"
+  db:
+    image: mysql:8.0
+    ports:
+      - "32000:3306"
+    environment:
+      MYSQL_ROOT_PASSWORD: root
+      MYSQL_DATABASE: curie
+      MYSQL_USER: curieweb
+      MYSQL_PASSWORD: curie-web-uwu
+    volumes:
+      - ./db:/docker-entrypoint-initdb.d/:ro