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nomad-lab
workflows-workshop
Commits
c3fa8333
"cpp/particles/particles_distr_mpi.hpp" did not exist on "f843c813292ea33ad686cdaef67d870daf9a2617"
Commit
c3fa8333
authored
4 years ago
by
Adam Fekete
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typo
parent
6d75e26f
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1 merge request
!1
moving from github
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View file @
c3fa8333
...
...
@@ -3,8 +3,8 @@
FROM
jupyter/scipy-notebook
AS
builder
# Abinit
instal
lation
# ==================
=
# Abinit
compi
lation
# ==================
# # 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
libopenmpi
3
# # 2. math libraries - choice for lapack and blas: liblapack
3
libblas
3
# # 3. mandatory libraries: libhdf5
-103
libnetcdf
15
libnetcdff
7
libpnetcdf
0d
libxc
5
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
.
...
...
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