dev: add docker developer container for easier installation and usage

.gitignore

@@ -45,3 +45,6 @@ Sessionx.vim
 tags
 # Persistent undo
 [._]*.un~
+
+# Docker files and secrets
+dev-container/secrets/

dev-container/Dockerfile

@@ -0,0 +1,80 @@
+FROM nvidia/cuda:12.4.1-devel-ubuntu22.04
+
+ARG USERNAME
+ENV username=${USERNAME}
+
+# Dependencies installation
+RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y \
+    build-essential \
+    micro \
+    nano \
+    git \
+    openssh-server \
+    && rm -rf /var/lib/apt/lists/*
+
+# Read secrets and create user with home directory
+RUN --mount=type=secret,id=username \
+    --mount=type=secret,id=password \
+    --mount=type=secret,id=ssh_key \
+    export NAME=$(cat /run/secrets/username) && \
+    export PASSWORD=$(cat /run/secrets/password) && \
+    export SSH_PUB_KEY=$(cat /run/secrets/ssh_key) && \
+    useradd -m -u 1000 -s /bin/bash ${NAME} && \
+    echo "${NAME}:${PASSWORD}" | chpasswd && \
+    echo "root:${PASSWORD}" | chpasswd && \
+    usermod -aG sudo ${NAME} && \
+    chown -R ${NAME}:${NAME} /home/${NAME} && \
+    echo "${NAME} ALL=(ALL) NOPASSWD:ALL" >> /etc/sudoers && \
+    echo "${NAME}" > /tmp/username
+
+# Configure SSH permissions for devcontainer
+RUN mkdir /var/run/sshd && \
+    sed -i 's/#PermitRootLogin prohibit-password/PermitRootLogin no/' /etc/ssh/sshd_config && \
+    sed -i 's/#PasswordAuthentication yes/PasswordAuthentication yes/' /etc/ssh/sshd_config
+
+# Add SSH public key if provided
+RUN --mount=type=secret,id=ssh_key \
+    SSH_PUB_KEY=$(cat /run/secrets/ssh_key) && \
+    mkdir -p /home/${username}/.ssh/ && \
+    if [ -n "$SSH_PUB_KEY" ]; then \
+        echo "$SSH_PUB_KEY" >> /home/${username}/.ssh/authorized_keys; \
+    fi && \
+    chmod 700 /home/${username}/.ssh/ && \
+    chown -R ${username}:${username} /home/${username}/.ssh/ && \
+    if [ -f /home/${username}/.ssh/authorized_keys ]; then \
+        chmod 600 /home/${username}/.ssh/authorized_keys; \
+    fi
+
+# Set up custom entrypoint
+WORKDIR /home/${username}/
+COPY dev-container/scripts/custom-entrypoint.sh /opt/custom-entrypoint.sh
+RUN chmod +x /opt/custom-entrypoint.sh
+
+# Set up and initialize conda environment
+RUN echo "export condaPath=/home/${username}/miniconda3/bin/" >> /tmp/conda_env
+ENV condaPath="/home/${username}/miniconda3/bin"
+RUN wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh && \
+    bash miniconda.sh -b -p /home/${username}/miniconda3 && \
+    rm -f miniconda.sh && \
+    chown -R ${username}:${username} /home/${username}/miniconda3/
+
+# Initialize user's conda environment, TOS agreements
+USER ${username}
+WORKDIR /home/${username}/
+# Initialize conda in bash and ensure it's loaded in every shell
+RUN ${condaPath}/conda tos accept --override-channels --channel https://repo.anaconda.com/pkgs/main && \
+    ${condaPath}/conda tos accept --override-channels --channel https://repo.anaconda.com/pkgs/r && \
+    ${condaPath}/conda init
+
+# Clone myself to this container
+RUN git clone https://github.com/kokkos/pykokkos.git
+RUN git clone https://github.com/kokkos/pykokkos-base.git
+
+# Expose port in order to be able to connect from IDEs
+USER root
+EXPOSE 2222
+
+# Add ~/.local/bin to PATH (for pip installs etc.)
+RUN echo "export PATH=\"/home/${username}/miniconda3/bin:/home/${username}/miniconda3/condabin:/home/${username}/.local/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin\"" >> /home/${username}/.bashrc
+
+ENTRYPOINT ["/opt/custom-entrypoint.sh"]

dev-container/build-container.sh

@@ -0,0 +1,62 @@
+#!/bin/bash
+
+# Get absolute paths for all directories we need
+SCRIPT_PATH=$(readlink -f "${BASH_SOURCE[0]}")
+CONTAINER_DIR=$(dirname "$SCRIPT_PATH")
+SCRIPTS_DIR="${CONTAINER_DIR}/scripts"
+PROJECT_ROOT=$(dirname "$CONTAINER_DIR")
+
+pushd "$CONTAINER_DIR" &> /dev/null
+
+# Secrets initialization
+bash "${SCRIPTS_DIR}/init.sh"
+
+# Container name initialization
+DEFAULT_CONTAINER_NAME="pykokkos-dev-container"
+echo "Container name configuration. Press 'Enter' to use default"
+read -p "Enter container name [${DEFAULT_CONTAINER_NAME}]: " CONTAINER_NAME
+CONTAINER_NAME=${CONTAINER_NAME:-$DEFAULT_CONTAINER_NAME}
+USERNAME="$(cat ${CONTAINER_DIR}/secrets/username)"
+
+# Docker container build (add secret to use in `RUN` commands and arg to use in 
+# Dockerfile commands)
+echo "Building docker container: ${CONTAINER_NAME}"
+
+docker build \
+    --no-cache \
+    --build-arg USERNAME="${USERNAME}" \
+    --secret id=username,src="${CONTAINER_DIR}/secrets/username" \
+    --secret id=password,src="${CONTAINER_DIR}/secrets/pass" \
+    --secret id=ssh_key,src="${CONTAINER_DIR}/secrets/sha" \
+    -t "${CONTAINER_NAME}:latest" \
+    -f "${CONTAINER_DIR}/Dockerfile" \
+    "${PROJECT_ROOT}"
+
+if [ $? != 0 ]; then 
+    exit
+fi
+# Stopping same environment, if exists
+echo "Stopping ${CONTAINER_NAME}"
+docker stop "${CONTAINER_NAME}"
+
+echo "Removing ${CONTAINER_NAME}"
+docker rm "${CONTAINER_NAME}"
+
+docker run -dit \
+    --gpus all \
+    --name "${CONTAINER_NAME}" \
+    -p 2222:2222 \
+    --restart unless-stopped \
+    "${CONTAINER_NAME}"
+
+function farewell {
+    echo "##################"
+    echo "Container started."
+    echo "To access container from terminal, enter: "
+    echo "> docker exec -it -u ${USERNAME} ${CONTAINER_NAME} bash"
+    echo "To access sudo mode, enter 'su' and password, entered/generated above."
+}
+
+# Call farewell function at the end
+farewell
+popd

dev-container/scripts/custom-entrypoint.sh

@@ -0,0 +1,4 @@
+#!/bin/bash
+
+/usr/sbin/sshd -D -p 2222 &
+/opt/nvidia/nvidia_entrypoint.sh

dev-container/scripts/init.sh

@@ -0,0 +1,71 @@
+#!/bin/bash
+# Main initialization script. 
+# Initializes devcontainer username, password, ssh keys and number of processors, during pykokkos-base installation phase
+SCRIPT_DIR=$( cd -- "$( dirname -- "${BASH_SOURCE[0]}" )" &> /dev/null && pwd )
+CONTAINER_DIR="$SCRIPT_DIR/../"
+
+NAME_PATH="${CONTAINER_DIR}/secrets/username"
+PASS_PATH="${CONTAINER_DIR}/secrets/pass"
+SHA_KEY_PATH="${CONTAINER_DIR}/secrets/sha"
+PAR_PATH="${CONTAINER_DIR}/secrets/parallel"
+
+# Initialize default values
+DEFAULT_USERNAME="pykokkos-dev"
+DEFAULT_PASSWORD=$(openssl rand -base64 16 | tr -d "=+/" | cut -c1-16)
+DEFAULT_SSH_KEY=""
+DEFAULT_PARALLEL_LEVEL=$(nproc)
+
+# Create secrets directory if it doesn't exist
+mkdir -p "${CONTAINER_DIR}/secrets"
+
+# Initialize secret files with defaults if they don't exist
+if [ ! -f "${NAME_PATH}" ]; then
+    echo -n "${DEFAULT_USERNAME}" > "${NAME_PATH}"
+fi
+if [ ! -f "${PASS_PATH}" ]; then
+    echo -n "${DEFAULT_PASSWORD}" > "${PASS_PATH}"
+fi
+if [ ! -f "${SHA_KEY_PATH}" ]; then
+    echo -n "${DEFAULT_SSH_KEY}" > "${SHA_KEY_PATH}"
+fi
+if [ ! -f "${PAR_PATH}" ]; then
+    echo -n "${DEFAULT_PARALLEL_LEVEL}" > "${PAR_PATH}"
+fi
+
+# Secrets input
+echo "Secrets initialization. Press 'Enter' to use [default values]"
+read -p "Enter username for dev container [${DEFAULT_USERNAME}]: " dev_name
+dev_name=${dev_name:-$DEFAULT_USERNAME}
+
+read -p "Enter password for dev container [randomly generated]: " -s dev_pass
+echo
+dev_pass=${dev_pass:-$DEFAULT_PASSWORD}
+
+read -p "Enter public SSH key for dev container [none]: " dev_ssh_pubkey
+dev_ssh_pubkey=${dev_ssh_pubkey:-$DEFAULT_SSH_KEY}
+
+read -p "Enter cmake parallel level for build [${DEFAULT_PARALLEL_LEVEL}]: " dev_parallel
+dev_parallel=${dev_parallel:-$DEFAULT_PARALLEL_LEVEL}
+
+# Put secrets into secret files
+echo -n "${dev_name}" > "${NAME_PATH}"
+echo -n "${dev_ssh_pubkey}" > "${SHA_KEY_PATH}"
+echo -n "${dev_pass}" > "${PASS_PATH}"
+echo -n "${dev_parallel}" > "${PAR_PATH}"
+
+# Output default and autogenerated variables, if some variables are not initialized
+echo "Username set: ${dev_name}"
+if [ "${dev_pass}" = "${DEFAULT_PASSWORD}" ]; then
+    echo "Password set (randomly generated): ${DEFAULT_PASSWORD}"
+else
+    echo "Password set"
+fi
+if [ -n "${dev_ssh_pubkey}" ]; then
+    echo "SSH key set"
+else
+    echo "No SSH key provided"
+fi
+
+# Set secure permissions (600) of all secrets
+chmod 600 "${NAME_PATH}" "${PASS_PATH}" "${SHA_KEY_PATH}" "${PAR_PATH}" 2>/dev/null || true
+echo "Secrets initialization complete"

dev-container/scripts/pykokkos-install.sh

@@ -0,0 +1,48 @@
+#!/bin/bash
+
+
+
+# Show warning about processor usage
+echo "WARNING: Using too many processors for building may slow down your system significantly."
+echo "Available processors: $(nproc)"
+
+# Determine PARALLEL_LEVEL:
+# - prefer environment variable PARALLEL_LEVEL if set and >0 (can be baked-in via Docker ARG/ENV)
+# - otherwise fall back to container/host nproc
+if [ -n "${PARALLEL_LEVEL:-}" ] && [ "${PARALLEL_LEVEL}" -gt 0 ] 2>/dev/null; then
+    PARALLEL_LEVEL="${PARALLEL_LEVEL}"
+else
+    read -p "Enter number of processors to use [default: $(nproc)]: " USER_PARALLEL
+    PARALLEL_LEVEL=${USER_PARALLEL:-$(nproc)}
+fi
+
+pushd "/home/${USERNAME}"
+# Prefer the Miniconda installed in the user's home; fall back to any `conda` in PATH.
+if [ -n $(which conda) ]; then
+    echo "ERROR: conda not found."
+    dirs -c
+    exit 1
+fi
+
+# Begin pykokkos-base installation process
+git clone https://github.com/kokkos/pykokkos-base.git
+pushd pykokkos-base
+
+# Create the conda environment using the resolved conda command
+"${CONDA_CMD}" create -y --name pyk --file requirements.txt python=3.11
+"${CONDA_CMD}" activate pyk
+
+python setup.py install -- -DENABLE_LAYOUTS=ON -DENABLE_MEMORY_TRAITS=OFF \
+    -DCMAKE_BUILD_PARALLEL_LEVEL=${PARALLEL_LEVEL} \
+    -DENABLE_VIEW_RANKS=4 \
+    -DENABLE_CUDA=ON -DKokkos_ENABLE_CUDA=ON \
+    -DENABLE_OPENMP=ON -DKokkos_ENABLE_OPENMP=ON \
+    -DENABLE_THREADS=OFF \
+    -DCMAKE_CXX_STANDARD=20 \
+    -DCMAKE_CXX_COMPILER=/usr/bin/c++ -DCMAKE_C_COMPILER=/usr/bin/cc -DCMAKE_POLICY_VERSION_MINIMUM=3.5
+
+popd
+dirs -c
+
+# Make hidden file to check that pykokkos is installed now
+# touch /home/"${USERNAME}"/.pyk-installed