Adding codespace devcontainer

.devcontainer/Dockerfile

@@ -0,0 +1,30 @@
+#-------------------------------------------------------------------------------------------------------------
+# Copyright (c) Microsoft Corporation. All rights reserved.
+# Licensed under the MIT License. See https://go.microsoft.com/fwlink/?linkid=2090316 for license information.
+#-------------------------------------------------------------------------------------------------------------
+
+# To fully customize the contents of this image, use the following Dockerfile instead:
+# https://github.com/microsoft/vscode-dev-containers/tree/v0.117.1/containers/codespaces-linux/.devcontainer/Dockerfile
+FROM mcr.microsoft.com/vscode/devcontainers/universal:0-linux
+
+# ** [Optional] Uncomment this section to install additional packages. **
+#
+ENV DEBIAN_FRONTEND=noninteractive
+RUN sudo apt-get update \
+   && sudo apt-get -y install --no-install-recommends \
+   build-essential gfortran gcc g++ quantum-espresso \
+   gfortran quantum-espresso quantum-espresso-data libopenmpi-dev  \
+   make git cmake ninja-build \
+   #
+   # Clean up
+   && sudo apt-get autoremove -y \
+   && sudo apt-get clean -y \
+   && sudo rm -rf /var/lib/apt/lists/*
+ARG pyver=3.6
+RUN /opt/python/${pyver}/bin/python -m venv /home/codespace/venv
+RUN . /home/codespace/venv/bin/activate \
+   && pip install --upgrade pip \
+   && pip install setuptools wheel scikit-build "cmake!=3.16.3" ninja \
+   && pip install cython numpy flake8 mypy black pytest \
+   && pip install sphinx sphinx-autobuild rstcheck
+ENV DEBIAN_FRONTEND=dialog

.devcontainer/devcontainer.json

@@ -0,0 +1,41 @@
+// For format details, see https://aka.ms/vscode-remote/devcontainer.json or this file's README at:
+// https://github.com/microsoft/vscode-dev-containers/tree/v0.117.1/containers/codespaces-linux
+{
+	"name": "Codespaces",
+	"dockerFile": "Dockerfile",
+	"remoteUser": "codespace",
+	"workspaceMount": "source=${localWorkspaceFolder},target=/home/codespace/workspace,type=bind,consistency=cached",
+	"workspaceFolder": "/home/codespace/workspace",
+	"runArgs": [
+		"--cap-add=SYS_PTRACE",
+		"--security-opt",
+		"seccomp=unconfined"
+	],
+	// Add the IDs of extensions you want installed when the container is created.
+	"extensions": [
+		"ms-vsonline.vsonline",
+		"GitHub.vscode-pull-request-github",
+		"MS-vsliveshare.vsliveshare",
+		"VisualStudioExptTeam.vscodeintellicode",
+		"ms-python.python",
+		"lextudio.restructuredtext",
+		"tcwalther.cython",
+		"twxs.cmake"
+	],
+	// Set *default* container specific settings.json values on container create.
+	"settings": {
+		"python.formatting.provider": "black",
+		"python.linting.pylintEnabled": false,
+		"python.linting.flake8Enabled": true,
+		"python.testing.pytestEnabled": true,
+		"python.pythonPath": "/home/codespace/venv/bin/python",
+		"python.venvFolders": [
+			"venv"
+		],
+		"cmake.cmakePath": "/home/codespace/venv/lib/python3.6/site-packages/cmake/data/bin/cmake"
+	},
+	// Use 'forwardPorts' to make a list of ports inside the container available locally.
+	// "forwardPorts": [],
+	// Use 'postCreateCommand' to run commands after the container is created.
+	// "postCreateCommand": "uname -a"
+}

.devcontainer/symlinkDotNetCore.sh

@@ -0,0 +1,47 @@
+#!/nix/store/iqak4y6kxnjzz37idsffd2jha52wz31x-bash-4.4-p23/bin/bash
+#--------------------------------------------------------------------------------------------------------------
+#  Copyright (c) Microsoft Corporation. All rights reserved.
+#  Licensed under the MIT License. See https://go.microsoft.com/fwlink/?linkid=2090316 for license information.
+#--------------------------------------------------------------------------------------------------------------
+
+set -ex
+
+splitSdksDir="/opt/dotnet/sdks"
+
+allSdksDir="/home/codespace/.dotnet"
+mkdir -p "$allSdksDir"
+
+# Copy latest muxer and license files
+cp -f "$splitSdksDir/3/dotnet" "$allSdksDir"
+cp -f "$splitSdksDir/3/LICENSE.txt" "$allSdksDir"
+cp -f "$splitSdksDir/3/ThirdPartyNotices.txt" "$allSdksDir"
+
+function createLinks() {
+    local sdkVersion="$1"
+    local runtimeVersion="$2"
+
+    cd "$splitSdksDir/$sdkVersion"
+
+    # Find folders with name as sdk or runtime version
+    find . -name "$sdkVersion" -o -name "$runtimeVersion" | while read subPath; do
+        # Trim beginning 2 characters from the line which currently looks like, for example, './sdk/2.2.402'
+        subPath="${subPath:2}"
+
+        linkFrom="$allSdksDir/$subPath"
+        linkFromParentDir=$(dirname $linkFrom)
+        mkdir -p "$linkFromParentDir"
+
+        linkTo="$splitSdksDir/$sdkVersion/$subPath"
+        ln -s $linkTo $linkFrom
+    done
+}
+
+createLinks "3.1.201" "3.1.3"
+echo
+createLinks "3.0.103" "3.0.3"
+echo
+createLinks "2.2.402" "2.2.7"
+echo
+createLinks "2.1.805" "2.1.17"
+echo
+createLinks "1.1.14" "1.1.13"

.dockerignore

@@ -0,0 +1,3 @@
+.venv/
+.direnv/
+_skbuild/

.gitignore

@@ -146,4 +146,4 @@ shell.nix
 .local/
 .vim/
 .direnv/
-.clang
+.clang

setup.py

@@ -31,6 +31,7 @@ def wrapped_setup(*args, **kwargs):
     "nbformat",
     "ipykernel",
     "IPython",
+    "black",
 ]
 if version_info[0] == 2:
     tests_require.append("mock")