diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index 9882656..2a19b73 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -9,7 +9,11 @@ jobs:
runs-on: ubuntu-latest
strategy:
matrix:
- image: ['debian', 'fedora', 'ubuntu-22.04', 'ubuntu-wo-dependencies']
+ image:
+ - debian
+ - fedora
+ - ubuntu
+ - ubuntu-wo-dependencies
steps:
- uses: actions/checkout@main
- name: Build and deploy
diff --git a/docker/Dockerfile-debian b/docker/Dockerfile-debian
index 4bd19e2..80e9ee6 100644
--- a/docker/Dockerfile-debian
+++ b/docker/Dockerfile-debian
@@ -1,15 +1,19 @@
-FROM debian:bullseye AS image_base
-RUN echo "deb http://deb.debian.org/debian bullseye-backports main" >> /etc/apt/sources.list && \
- apt-get update && \
+FROM debian:bookworm AS image_base
+RUN apt-get update && \
DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
apt-utils \
build-essential \
- curl \
+ cmake \
ccache \
+ curl \
cython3 \
gdb \
git \
- libboost-dev libboost-serialization-dev libboost-mpi-dev libboost-filesystem-dev libboost-test-dev \
+ libboost-dev \
+ libboost-filesystem-dev \
+ libboost-mpi-dev \
+ libboost-serialization-dev \
+ libboost-test-dev \
libfftw3-dev \
libhdf5-openmpi-dev \
libpython3-dev \
@@ -17,13 +21,12 @@ RUN echo "deb http://deb.debian.org/debian bullseye-backports main" >> /etc/apt/
python3 \
python3-h5py \
python3-numpy \
+ python3-packaging \
python3-pip \
python3-scipy \
python3-setuptools \
python3-vtk9 \
vim && \
- DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends --target-release bullseye-backports \
- cmake && \
apt-get clean && \
rm -rf /var/lib/apt/lists/*
diff --git a/docker/Dockerfile-fedora b/docker/Dockerfile-fedora
index 601a918..b4dee54 100644
--- a/docker/Dockerfile-fedora
+++ b/docker/Dockerfile-fedora
@@ -1,4 +1,4 @@
-FROM fedora:36
+FROM fedora:40
RUN dnf -y install \
blas-devel \
boost-devel \
@@ -7,6 +7,7 @@ RUN dnf -y install \
cmake \
environment-modules \
fftw-devel \
+ fftw-mpich-devel \
gcc \
gcc-c++ \
gdb \
@@ -18,8 +19,10 @@ RUN dnf -y install \
python3 \
python3-devel \
python3-Cython \
+ python3-lxml \
python3-numpy \
python3-scipy \
+ python3-packaging \
python3-pip \
python3-setuptools \
python3-h5py \
diff --git a/docker/Dockerfile-ubuntu b/docker/Dockerfile-ubuntu
new file mode 100644
index 0000000..2ac3dcb
--- /dev/null
+++ b/docker/Dockerfile-ubuntu
@@ -0,0 +1,126 @@
+FROM ubuntu:noble
+RUN apt-get update && \
+ DEBIAN_FRONTEND=noninteractive apt-get install --no-install-recommends -y \
+ apt-utils \
+ autoconf \
+ automake \
+ build-essential \
+ ccache \
+ clang-18 clang-tidy-18 clang-format-18 llvm-18 libclang-rt-18-dev \
+ cmake \
+ cmake-format \
+ curl \
+ cython3 \
+ doxygen \
+ ffmpeg \
+ gcc-12 g++-12 \
+ gcc-13 g++-13 \
+ gdb \
+ gfortran \
+ git \
+ gnupg \
+ graphviz \
+ ipython3 \
+ jq \
+ jupyter-client \
+ jupyter-core \
+ jupyter-nbconvert \
+ lcov \
+ libblas-dev \
+ libboost-dev \
+ libboost-filesystem-dev \
+ libboost-mpi-dev \
+ libboost-serialization-dev \
+ libboost-test-dev \
+ libdigest-sha-perl \
+ libfftw3-dev \
+ libfftw3-mpi-dev \
+ libgsl-dev \
+ libhdf5-openmpi-dev \
+ liblapack-dev \
+ libopenmpi-dev \
+ libthrust-dev \
+ libtool \
+ nvidia-cuda-toolkit \
+ openmpi-bin \
+ openssh-client \
+ perl \
+ pkg-config \
+ pre-commit \
+ python3 \
+ python3-dev \
+ pylint \
+ python3-coverage \
+ python3-dev \
+ python3-h5py \
+ python3-ipykernel \
+ python3-jinja2 \
+ python3-lxml \
+ python3-matplotlib \
+ python3-nbconvert \
+ python3-numpy \
+ python3-numpydoc \
+ python3-pint \
+ python3-pip \
+ python3-packaging \
+ python3-requests \
+ python3-scipy \
+ python3-setuptools \
+ python3-sympy \
+ python3-sphinx \
+ python3-sphinxcontrib.bibtex \
+ python3-tqdm \
+ python3-venv \
+ python3-vtk9 \
+ rsync \
+ texlive-base \
+ vim && \
+ apt-get clean && \
+ rm -rf /var/lib/apt/lists/*
+
+COPY install-pfft.sh /tmp
+COPY install-scafacos.sh /tmp
+COPY install-kokkos.sh /tmp
+
+RUN sh /tmp/install-pfft.sh && rm /tmp/install-pfft.sh && \
+ sh /tmp/install-scafacos.sh && rm /tmp/install-scafacos.sh && \
+ sh /tmp/install-kokkos.sh && rm /tmp/install-kokkos.sh && \
+ ldconfig
+
+ENV NVIDIA_VISIBLE_DEVICES all
+ENV NVIDIA_DRIVER_CAPABILITIES compute,utility
+ENV JUPYTER_PLATFORM_DIRS 1
+
+COPY --chown=1000:1000 jupyter_nbconvert_config.json /tmp
+
+RUN userdel ubuntu && rm -rf /home/ubuntu && useradd -u 1000 -m espresso
+ENV HOME="/home/espresso"
+RUN echo | cpan && \
+ echo | cpan JSON::XS && \
+ chown -R espresso:espresso /home/espresso/.cpan/
+USER espresso
+ENV VIRTUAL_ENV "$HOME/venv"
+ENV PATH "$HOME/.local/bin:$VIRTUAL_ENV/bin:$PATH"
+RUN cd "${HOME}" && \
+ python3 -m venv --system-site-packages venv && \
+ . venv/bin/activate && \
+ python3 -m pip install --no-cache \
+ jupyterlab==4.0.13 \
+ pep8==1.7.1 \
+ autopep8==2.1.0 \
+ pycodestyle==2.11.1 \
+ sphinx-toggleprompt==0.5.2 && \
+ jupyter_config_root=$(jupyter --paths --json | jq ".config[0]") && \
+ jupyter_config_root=${jupyter_config_root#\"} && \
+ jupyter_config_root=${jupyter_config_root%\"} && \
+ jupyter_kernels_root=$(jupyter --paths --json | jq ".data[0]")/kernels && \
+ jupyter_kernels_root=${jupyter_kernels_root#\"} && \
+ jupyter_kernels_root=${jupyter_kernels_root%\"} && \
+ mkdir -p "${jupyter_config_root}" "${jupyter_kernels_root}" && \
+ mv "/tmp/jupyter_nbconvert_config.json" "${jupyter_config_root}/" && \
+ ln -s "${VIRTUAL_ENV}/share/jupyter/kernels/python3" "${jupyter_kernels_root}/python3" && \
+ deactivate && \
+ mkdir -p "${HOME}/.local/bin" && \
+ mkdir -p "${HOME}/.local/etc/alternatives" && \
+ mkdir -p "${HOME}/.local/var/lib/alternatives"
+WORKDIR /home/espresso
diff --git a/docker/Dockerfile-ubuntu-22.04 b/docker/Dockerfile-ubuntu-22.04
deleted file mode 100644
index 24191d8..0000000
--- a/docker/Dockerfile-ubuntu-22.04
+++ /dev/null
@@ -1,84 +0,0 @@
-FROM ubuntu:jammy
-COPY install-pfft.sh /tmp
-COPY install-scafacos.sh /tmp
-RUN apt-get update && \
- DEBIAN_FRONTEND=noninteractive apt-get install --no-install-recommends -y \
- apt-utils \
- autoconf \
- automake \
- build-essential \
- ccache \
- cmake \
- cmake-format \
- clang-14 clang-tidy-14 clang-format-14 llvm-14 \
- curl \
- cython3 \
- doxygen \
- ffmpeg \
- gcc-10 g++-10 \
- gdb \
- gfortran \
- git \
- gnupg \
- graphviz \
- jq \
- lcov \
- libblas-dev \
- libboost-dev libboost-serialization-dev libboost-mpi-dev libboost-filesystem-dev libboost-test-dev \
- libdigest-sha-perl \
- libfftw3-dev \
- libfftw3-mpi-dev \
- libgsl-dev \
- libhdf5-openmpi-dev \
- liblapack-dev \
- libopenmpi-dev \
- libthrust-dev \
- libtool \
- npm \
- nvidia-cuda-toolkit \
- openmpi-bin \
- openssh-client \
- pkg-config \
- python3 \
- pylint \
- python3-autopep8 \
- python3-coverage \
- python3-dev \
- python3-h5py \
- python3-lxml \
- python3-numpy \
- python3-matplotlib \
- python3-pint \
- python3-pip \
- python3-pycodestyle \
- python3-requests \
- python3-scipy \
- python3-setuptools \
- python3-tqdm \
- python3-vtk9 \
- rsync \
- texlive-base \
- vim && \
- apt-get clean && \
- rm -rf /var/lib/apt/lists/*
-
-RUN bash /tmp/install-pfft.sh && rm /tmp/install-pfft.sh && \
- bash /tmp/install-scafacos.sh && rm /tmp/install-scafacos.sh && \
- ldconfig
-
-ENV NVIDIA_VISIBLE_DEVICES all
-ENV NVIDIA_DRIVER_CAPABILITIES compute,utility
-
-RUN useradd -m espresso
-USER espresso
-ENV HOME="/home/espresso"
-ENV PATH="${HOME}/.local/bin${PATH:+:$PATH}"
-RUN pip3 install --no-cache --user \
- pre-commit==2.17.0 \
- jupyterlab==4.0.9 \
- nbconvert==6.5.1 \
- sphinx==4.5.0 \
- sphinx-toggleprompt==0.4.0 \
- sphinxcontrib-bibtex==2.6.1 \
- numpydoc==1.5.0
-WORKDIR /home/espresso
diff --git a/docker/Dockerfile-ubuntu-wo-dependencies b/docker/Dockerfile-ubuntu-wo-dependencies
index 2c3f8d7..90a3c2d 100644
--- a/docker/Dockerfile-ubuntu-wo-dependencies
+++ b/docker/Dockerfile-ubuntu-wo-dependencies
@@ -1,4 +1,4 @@
-FROM ubuntu:jammy AS image_base
+FROM ubuntu:noble AS image_base
RUN apt-get update && \
DEBIAN_FRONTEND=noninteractive apt-get install --no-install-recommends -y \
apt-utils \
@@ -7,10 +7,14 @@ RUN apt-get update && \
ccache \
cmake \
cython3 \
- gcc-11 g++-11 \
+ gcc-13 g++-13 \
gdb \
git \
- libboost-dev libboost-serialization-dev libboost-mpi-dev libboost-filesystem-dev libboost-test-dev \
+ libboost-dev \
+ libboost-filesystem-dev \
+ libboost-mpi-dev \
+ libboost-serialization-dev \
+ libboost-test-dev \
libopenmpi-dev \
openssh-client \
openmpi-bin \
@@ -19,6 +23,7 @@ RUN apt-get update && \
python3-h5py \
python3-lxml \
python3-numpy \
+ python3-packaging \
python3-pip \
python3-scipy \
python3-setuptools \
diff --git a/docker/install-kokkos.sh b/docker/install-kokkos.sh
new file mode 100644
index 0000000..7774017
--- /dev/null
+++ b/docker/install-kokkos.sh
@@ -0,0 +1,15 @@
+#!/bin/sh
+
+set -e
+
+cd /tmp
+
+git clone -b 4.3.00 https://github.com/kokkos/kokkos
+cd kokkos/
+mkdir build
+cd build/
+cmake .. -D Kokkos_ENABLE_CUDA=OFF -DKokkos_ENABLE_OPENMP=ON
+make -j $(nproc) install
+cd
+rm -r /tmp/kokkos
+ldconfig
diff --git a/docker/install-pfft.sh b/docker/install-pfft.sh
index 2a1186e..99950e8 100755
--- a/docker/install-pfft.sh
+++ b/docker/install-pfft.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/bin/sh
set -e
diff --git a/docker/install-scafacos.sh b/docker/install-scafacos.sh
index 60a51b8..39ec66a 100755
--- a/docker/install-scafacos.sh
+++ b/docker/install-scafacos.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/bin/sh
set -e
diff --git a/docker/jupyter_nbconvert_config.json b/docker/jupyter_nbconvert_config.json
new file mode 100644
index 0000000..51d0ec3
--- /dev/null
+++ b/docker/jupyter_nbconvert_config.json
@@ -0,0 +1,7 @@
+{
+ "version": 1,
+ "Exporter": {
+ "require_js_url": "https://cdnjs.cloudflare.com/ajax/libs/require.js/2.1.10/require.min.js",
+ "mathjax_url": "https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.7/latest.js?config=TeX-AMS_CHTML-full,Safe"
+ }
+}