#-------------------------------------------------------------------------------------------------------------
# Copyright (c) Microsoft Corporation. All rights reserved.
# Licensed under the MIT License. See https://go.microsoft.com/fwlink/?linkid=2090316 for license information.
#-------------------------------------------------------------------------------------------------------------

FROM mcs07/rdkit:latest

# Avoid warnings by switching to noninteractive

# This Dockerfile adds a non-root 'vscode' user with sudo access. However, for Linux,
# this user's GID/UID must match your local user UID/GID to avoid permission issues
# with bind mounts. Update USER_UID / USER_GID if yours is not 1000. See
# https://aka.ms/vscode-remote/containers/non-root-user for details.
ARG USERNAME=vscode
ARG USER_UID=1000
ARG USER_GID=$USER_UID

# Copy environment.yml (if found) to a temp locaition so we update the environment. Also
# copy "noop.txt" so the COPY instruction does not fail if no environment.yml exists.
COPY environment.yml* .devcontainer/noop.txt /tmp/conda-tmp/

# Configure apt and install packages
RUN apt-get update \
    && apt-get -y install --no-install-recommends apt-utils dialog 2>&1 \
    #
    # Verify git, process tools, lsb-release (common in install instructions for CLIs) installed
    && apt-get install -y\
        git\
        wget \
        tmux \
        vim \
        zsh \
        iproute2 \
        procps \
        iproute2\
        lsb-release\
        curl \
        exuberant-ctags \
    && curl -L http://install.ohmyz.sh | sh || true \
    && conda config --add channels conda-forge\
    # Install pylint
    && /opt/conda/bin/pip install pylint \
    #
    # Update Python environment based on environment.yml (if presenet)
    && if [ -f "/tmp/conda-tmp/environment.yml" ]; then /opt/conda/bin/conda env update -n base -f /tmp/conda-tmp/environment.yml; fi \
    && rm -rf /tmp/conda-tmp \
    #
    # Create a non-root user to use if preferred - see https://aka.ms/vscode-remote/containers/non-root-user.
    && groupadd --gid $USER_GID $USERNAME \
    && useradd -s /bin/bash --uid $USER_UID --gid $USER_GID -m $USERNAME \
    # [Optional] Add sudo support for the non-root user
    && apt-get install -y sudo \
    && echo $USERNAME ALL=\(root\) NOPASSWD:ALL > /etc/sudoers.d/$USERNAME\
    && chmod 0440 /etc/sudoers.d/$USERNAME \
    #
    # Clean up
    && apt-get autoremove -y \
    && apt-get clean -y \
    && rm -rf /var/lib/apt/lists/*

# Switch back to dialog for any ad-hoc use of apt-get
ENV DEBIAN_FRONTEND=

{
	"name": "Python 3 - Miniconda",
	"context": "..",
	"dockerFile": "Dockerfile",

	// Use 'settings' to set *default* container specific settings.json values on container create.
	// You can edit these settings after create using File > Preferences > Settings > Remote.
	"settings": {
		"terminal.integrated.shell.linux": "/bin/zsh",
		"python.pythonPath": "/opt/conda/bin/python",
		"python.linting.enabled": true,
		"python.linting.pylintEnabled": true,
		"python.linting.pylintPath": "/opt/conda/bin/pylint"
	},

	// Uncomment the next line if you want to publish any ports.
	// "appPort": [],

	// Uncomment the next line to run commands after the container is created.
	// "postCreateCommand": "python --version",

	// Uncomment the next line to use a non-root user. On Linux, this will prevent
	// new files getting created as root, but you may need to update the USER_UID
	// and USER_GID in .devcontainer/Dockerfile to match your user if not 1000.
	// "runArgs": [ "-u", "vscode" ],

	// Add the IDs of extensions you want installed when the container is created in the array below.
	"extensions": [
		"ms-python.python",
		"mechatroner.rainbow-csv",
		"RandomFractalsInc.vscode-data-preview",
		"patbenatar.advanced-new-file"
	]
}

dependencies:
  - jupyter
  - numpy
  - matplotlib
  - pandas
  - rdkit
  - scikit-learn
  - flask
  - waitress