diff --git a/Dockerfile b/Dockerfile index e6e7e4026146c5122021869ab0ef17e8df98bfff..ea1be713f68ea12ce92b2ba7f548e8bffe166e97 100644 --- a/Dockerfile +++ b/Dockerfile @@ -3,8 +3,8 @@ FROM jupyter/scipy-notebook AS builder -# Abinit installation -# =================== +# Abinit compilation +# ================== # # 1. compiler: gfortran # # 2. MPI libraries - choice for Open MPI: mpi-default-dev libopenmpi-dev # # 3. math libraries - choice for lapack and blas: liblapack-dev libblas-dev @@ -40,9 +40,9 @@ LABEL maintainer="Gian-Marco Rignanese <gian-marco.rignanese@uclouvain.be>" # Abinit installation # =================== -# # 1. MPI libraries - choice for Open MPI: mpi-default libopenmpi -# # 2. math libraries - choice for lapack and blas: liblapack libblas -# # 3. mandatory libraries: libhdf5 libnetcdf libnetcdff libpnetcdf libxc libfftw3 libxml2 +# # 1. MPI libraries - choice for Open MPI: mpi-default-bin openmpi-bin libopenmpi3 +# # 2. math libraries - choice for lapack and blas: liblapack3 libblas3 +# # 3. mandatory libraries: libhdf5-103 libnetcdf15 libnetcdff7 libpnetcdf0d libxc5 libfftw3-bin libxml2 USER root @@ -63,7 +63,8 @@ ENV PATH=/opt/abinit/bin:$PATH # Install Python 3 packages # ========================= # fireworks's depenecies: flask-paginate gunicorn pymongo -# pseudo_dojo's depenecies: +# pseudo_dojo's depenecies: periodic-table-plotter atomicfile + RUN conda install --quiet --yes \ 'abipy' \ 'jupyter-server-proxy' \ @@ -75,6 +76,8 @@ RUN conda install --quiet --yes \ && fix-permissions "/home/${NB_USER}" # Pseudo-dojo +# =========== + COPY --chown=$NB_UID:$NB_GID pseudo_dojo /opt/pseudo_dojo WORKDIR /opt/pseudo_dojo RUN pip install -e .