docker/Dockerfile.from_source at master · TRIQS/docker · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
FROM --platform=linux/amd64 ubuntu:26.04
ARG LLVM=20

RUN apt-get update && \
      DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
      make \
      meson \
      cmake \
      g++ \
      gfortran \
      git \
      htop \
      nano \
      vim \
      less \
      curl \
      hdf5-tools \
      openssh-client \
      clang-${LLVM} \
      llvm-${LLVM}-dev \
      libclang-${LLVM}-dev \
      libc++-${LLVM}-dev \
      libc++abi-${LLVM}-dev \
      libomp-${LLVM}-dev \
      lldb-${LLVM} \
      libboost-dev \
      libeigen3-dev \
      libfftw3-dev \
      libgfortran5 \
      libgmp-dev \
      libmpfr-dev \
      libhdf5-dev \
      libmkl-dev \
      libopenmpi-dev \
      libnfft3-dev \
      libzstd-dev \
      openmpi-bin \
      openmpi-common \
      openmpi-doc \
      python3-clang-${LLVM} \
      python3-dev \
      python3-ipython \
      python3-mako \
      python3-matplotlib \
      python3-mpi4py \
      python3-numpy \
      python3-pandas \
      python3-pytest \
      python3-scipy \
      python3-setuptools \
      python3-skimage \
      python3-tk \
      python3-tomli \
      python3-venv \
      jupyter-notebook \
      && \
    apt-get autoremove --purge -y && \
    apt-get autoclean -y && \
    rm -rf /var/cache/apt/* /var/lib/apt/lists/*

RUN ln -s /usr/bin/python3 /usr/bin/python

ARG NB_USER=triqs
ARG NB_UID=1010
RUN useradd -u ${NB_UID} -m ${NB_USER} -o

USER ${NB_USER}
RUN python3 -m venv --system-site-packages /home/${NB_USER}/.venv
ENV VIRTUAL_ENV=/home/${NB_USER}/.venv \
    PATH=/home/${NB_USER}/.venv/bin:$PATH
RUN pip install jupyterlab jupyterhub jupyter-archive

ARG BRANCH=unstable
ARG NCORES=10
ARG ARCH=native
ENV SRC=/tmp/src BUILD=/tmp/build INSTALL=/usr \
    CPLUS_INCLUDE_PATH=/usr/include/x86_64-linux-gnu/openmpi:/usr/include/hdf5/serial:/usr/include/mkl:$CPLUS_INCLUDE_PATH \
    CC=clang-${LLVM} CXX=clang++-${LLVM} CXXFLAGS="-stdlib=libc++ -march=${ARCH}"

USER root
RUN set -ex ; \
  for pkg in triqs cthyb ctseg ctint tprf maxent hubbardI hartree_fock dft_tools solid_dmft ; do \
    mkdir $BUILD ; cd $BUILD ; \
    git clone https://github.com/TRIQS/$pkg --branch $BRANCH --depth 1 $SRC ; \
    cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL ; \
    make -j$NCORES ; \
    make install ; \
    rm -rf $SRC $BUILD ; \
  done
RUN set -ex ; \
  mkdir $BUILD ; cd $BUILD ; \
  git clone https://github.com/flatironinstitute/clair --branch unstable --depth 1 $SRC ; \
  CXXFLAGS="" cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL ; \
  make -j$NCORES ; \
  make install ; \
  rm -rf $SRC $BUILD ;

USER ${NB_USER}
RUN git clone https://github.com/triqs/tutorials --branch unstable --depth 1 /home/${NB_USER}/tutorials
WORKDIR /home/${NB_USER}/tutorials/

EXPOSE 8888
CMD ["jupyter","lab","--ip","0.0.0.0", "--no-browser"]