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nomad-lab
analytics-workshop
Commits
59d41878
Commit
59d41878
authored
Jan 04, 2021
by
Luigi Sbailo
Browse files
Fix dockerfile
parent
c94f7cca
Pipeline
#90443
passed with stage
in 15 minutes and 59 seconds
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1
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1
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59d41878
...
...
@@ -70,90 +70,6 @@ RUN conda install --quiet --yes \
&&
conda
install
-c
plotly plotly-orca
\
&&
conda
install
-c
conda-forge umap-learn
# Special dependecies:
# - grain-boundaries: asap3
# - qmmlpack: dscribe pytest
# fixing pip installation issue of nomad-lab dependency: orjson
# ================================================================================
# QMMLPACK
# ================================================================================
# for the test TMPDIR has to be defined
ENV
TMPDIR "/tmp/"
WORKDIR
/opt/qmmlpack
COPY
3rdparty/qmmlpack .
USER
root
RUN
./make
--debug
--verbose
cpp
--include-path
/usr/include/gsl/
--library-path
/usr/lib/
RUN
./make
--debug
--verbose
python
--include-path
/usr/include/gsl/
--library-path
/usr/lib/
RUN
chown
-R
$NB_USER
:
$NB_GID
$PWD
USER
$NB_USER
#RUN make -v install
ENV
PYTHONPATH "/opt/qmmlpack/python":$PYTHONPATH
# The CML_PLUGINS environment variable tells cmlkit to register the cscribe plugin, which provides the dscribe interface.
ENV
CML_PLUGINS "cscribe"
ENV
CML_DATASET_PATH $HOME/tutorials/data/cmlkit/
# Dependecies:
# - ase: many
# - nglview: many
# - asap3: grain-boundaries
# ================================================================================
# QUIP + GAP + quippy
# ================================================================================
# All the QUIPs go here; added to path in the end.
WORKDIR
/opt/quip
# QUIP for general use is the OpenMP version.
ENV
QUIP_ARCH linux_x86_64_gfortran_openmp
ENV
QUIP_INSTALLDIR /opt/quip/bin
COPY
3rdparty/quip .
COPY
3rdparty/gap src/GAP
COPY
files/Makefile.inc build/$QUIP_ARCH/
COPY
files/GIT_VERSION .
COPY
files/GAP_VERSION src/GAP/
USER
root
RUN
chown
-R
$NB_USER
:
$NB_GID
$PWD
USER
$NB_USER
# Installs with no suffix, e.g. quip
RUN
make
\
&&
make
install
# Installs quippy
RUN
pip
install
src/f90wrap
\
&&
make install-quippy
# Make quippy executable available from terminal
ENV
PATH /opt/quip/bin:$PATH
# below temporary install of pysisso - to be removed for the c++ version
COPY
3rdparty/pysisso .
RUN
pip
install
.
# ================================================================================
# SISSO++
# ================================================================================
WORKDIR
/opt/cpp_sisso
COPY
3rdparty/cpp_sisso .
WORKDIR
/opt/cpp_sisso/build
USER
root
RUN
cmake
-C
../cmake/toolchains/gnu_py.cmake
-DEXTERNAL_BOOST
=
OFF ../
\
&&
make
install
# ================================================================================
# Install all of the package dependencies of the tutorials
...
...
@@ -162,9 +78,10 @@ RUN cmake -C ../cmake/toolchains/gnu_py.cmake -DEXTERNAL_BOOST=OFF ../ \
WORKDIR
/opt/tutorials
COPY
tutorials/ .
RUN
pip
install
./analytics-compressed-sensing
RUN
pip
install
./analytics-decision-tree
RUN
pip
install
./analytics-krr4mat
RUN
pip
install
./analytics-convolutional-nn
RUN
pip
install
./analytics-exploratory-analysis
RUN
pip
install
./analytics-nn-regression
RUN
pip
install
./analytics-query-nomad-archive
RUN
pip
install
nomad-lab
...
...
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