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nomad-lab
workflows-workshop
Commits
6d8f8883
Commit
6d8f8883
authored
4 years ago
by
Adam Fekete
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cleanup Dockerfile
parent
2f8450a2
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1 merge request
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6d8f8883
...
...
@@ -24,7 +24,7 @@ RUN apt-get update \
WORKDIR
/tmp
ARG
abinit_version="9.4.0"
COPY
configs/abinit_config.ac9 /tmp/abinit-${abinit_version}/build/abinit_config.ac9
COPY
configs/abinit
/abinit
_config.ac9 /tmp/abinit-${abinit_version}/build/abinit_config.ac9
RUN
wget
-k
"https://www.abinit.org/sites/default/files/packages/abinit-
${
abinit_version
}
.tar.gz"
\
&&
tar
xzf abinit-
${
abinit_version
}
.tar.gz
\
...
...
@@ -38,11 +38,34 @@ RUN wget -k "https://www.abinit.org/sites/default/files/packages/abinit-${abinit
FROM
jupyter/scipy-notebook
LABEL
maintainer="Gian-Marco Rignanese <gian-marco.rignanese@uclouvain.be>"
# Setup slurm
# ===========
USER
root
RUN
apt-get update
\
&&
apt
install
-y
--no-install-recommends
\
slurmd slurm-client slurmctld
\
&&
rm
-rf
/var/lib/apt/lists/
*
COPY
configs/slrum/slurm.conf /etc/slurm-llnl/slurm.conf
COPY
configs/slurm/start_slurm.sh /usr/local/bin/before-notebook.d/
# https://github.com/yuwata/slurm-fedora/blob/master/slurm-setuser.in
RUN
mkdir
-p
/run/munge
\
&&
chown
-R
jovyan /run/munge /etc/munge /var/lib/munge /var/log/munge
\
&&
mkdir
-p
/var/run/slurm-llnl
\
&&
chown
-R
jovyan /var/run/slurm-llnl /var/lib/slurm-llnl /var/log/slurm-llnl
USER
$NB_UID
# Abinit installation
# ===================
#
# 1.
MPI libraries - choice for Open MPI: mpi-default-bin openmpi-bin libopenmpi3
#
# 2.
math libraries - choice for lapack and blas: liblapack3 libblas3
#
# 3.
mandatory libraries: libhdf5-103 libnetcdf15 libnetcdff7 libpnetcdf0d libxc5 libfftw3-bin libxml2
#
-
MPI libraries - choice for Open MPI: mpi-default-bin openmpi-bin libopenmpi3
#
-
math libraries - choice for lapack and blas: liblapack3 libblas3
#
-
mandatory libraries: libhdf5-103 libnetcdf15 libnetcdff7 libpnetcdf0d libxc5 libfftw3-bin libxml2
USER
root
...
...
@@ -62,64 +85,34 @@ ENV PATH=/opt/abinit/bin:$PATH
# Install Python 3 packages
# =========================
# fireworks's depenecies: flask-paginate gunicorn pymongo
# pseudo_dojo's depenecies: periodic-table-plotter atomicfile
# Depenecies:
# - fireworks: flask-paginate gunicorn pymongo
# - pseudo_dojo: periodic-table-plotter atomicfile
RUN
conda
install
--quiet
--yes
\
'abipy'
\
'jupyter-server-proxy'
\
'flask-paginate'
'gunicorn'
'pymongo'
\
'periodic-table-plotter'
'atomicfile'
\
&&
pip
install
--no-cache-dir
jupyter-jsmol fireworks
\
&&
pip
install
--no-cache-dir
jupyter-jsmol
\
&&
pip
install
--no-cache-dir
git+https://github.com/modl-uclouvain/fireworks.git
\
&&
pip
install
--no-cache-dir
git+https://github.com/modl-uclouvain/jupyter-fireworks-proxy.git
\
&&
pip
install
--no-cache-dir
git+https://github.com/gpetretto/abiflows.git@develop
\
&&
conda clean
--all
-f
-y
\
&&
fix-permissions
"
${
CONDA_DIR
}
"
\
&&
fix-permissions
"/home/
${
NB_USER
}
"
# Pseudo-dojo
# ===========
# Install a "lightweight" version of Pseudo-dojo
COPY
--chown=$NB_UID:$NB_GID pseudo_dojo /opt/pseudo_dojo
WORKDIR
/opt/pseudo_dojo
RUN
pip
install
-e
.
# Setup slurm
# ===========
USER
root
RUN
apt-get update
\
&&
apt
install
-y
--no-install-recommends
\
slurmd slurm-client slurmctld
\
&&
rm
-rf
/var/lib/apt/lists/
*
COPY
configs/slurm.conf /etc/slurm-llnl/slurm.conf
COPY
configs/start_slurm.sh /usr/local/bin/before-notebook.d/
# https://github.com/yuwata/slurm-fedora/blob/master/slurm-setuser.in
RUN
mkdir
-p
/run/munge
\
&&
chown
-R
jovyan /run/munge /etc/munge /var/lib/munge /var/log/munge
\
&&
mkdir
-p
/var/run/slurm-llnl
\
&&
chown
-R
jovyan /var/run/slurm-llnl /var/lib/slurm-llnl /var/log/slurm-llnl
USER
$NB_UID
COPY
--chown=$NB_UID:$NB_GID fireworks /opt/fireworks
WORKDIR
/opt/fireworks
RUN
pip
install
-e
.
COPY
--chown=$NB_UID:$NB_GID jupyter-fireworks-proxy /opt/jupyter-fireworks-proxy
WORKDIR
/opt/jupyter-fireworks-proxy
RUN
pip
install
-e
.
# RUN pip install git+https://github.com/fekad/jupyter-fireworks-proxy.git \
# && jupyter serverextension enable --sys-prefix jupyter_server_proxy
# temporarily install abiflows from develop repository
RUN
pip
install
git+https://github.com/gpetretto/abiflows.git@develop
# Setup home folder
# =================
WORKDIR
$HOME
COPY
--chown=$NB_UID:$NB_GID tutorials tutorials
COPY
--chown=$NB_UID:$NB_GID configs/FW_config.yaml configs/my_launchpad.yaml configs/my_fworker.yaml configs/my_qadapter.yaml configs/SLURM_template.txt .fireworks/
COPY
--chown=$NB_UID:$NB_GID configs/manager.yml configs/scheduler.yml configs/fw_manager.yaml .abinit/abipy/
COPY
--chown=$NB_UID:$NB_GID configs/abipy .abinit/abipy
COPY
--chown=$NB_UID:$NB_GID configs/fireworks .fireworks
COPY
--chown=$NB_UID:$NB_GID tutorials tutorials
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