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Commit e5d24521 authored by Luigi's avatar Luigi
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Resolve conflict merge with master

parents 937b38c9 1a7f3df8
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3 merge requests!123testing develop merge,!23Various tutorials,!19cmlkit - new tutorial
...@@ -28,3 +28,6 @@ ...@@ -28,3 +28,6 @@
[submodule "3rdparty/qmmlpack"] [submodule "3rdparty/qmmlpack"]
path = 3rdparty/qmmlpack path = 3rdparty/qmmlpack
url = https://gitlab.com/qmml/qmmlpack.git url = https://gitlab.com/qmml/qmmlpack.git
[submodule "tutorials/analytics-query-nomad-repository"]
path = tutorials/analytics-query-nomad-repository
url = https://gitlab.mpcdf.mpg.de/nomad-lab/analytics-query-nomad-repository
\ No newline at end of file
...@@ -46,6 +46,7 @@ RUN conda install --quiet --yes \ ...@@ -46,6 +46,7 @@ RUN conda install --quiet --yes \
'dscribe' \ 'dscribe' \
'pytest' \ 'pytest' \
&& conda clean -tipsy \ && conda clean -tipsy \
&& pip install https://labdev-nomad.esc.rzg.mpg.de/fairdi/nomad/testing-major/dist/nomad-0.8.0.tar.gz \
&& jupyter nbextensions_configurator enable --user \ && jupyter nbextensions_configurator enable --user \
&& jupyter nbextension install nglview --py --sys-prefix \ && jupyter nbextension install nglview --py --sys-prefix \
&& jupyter nbextension enable nglview --py --sys-prefix \ && jupyter nbextension enable nglview --py --sys-prefix \
...@@ -85,6 +86,10 @@ ENV PYTHONPATH "/opt/qmmlpack/python":$PYTHONPATH ...@@ -85,6 +86,10 @@ ENV PYTHONPATH "/opt/qmmlpack/python":$PYTHONPATH
ENV CML_PLUGINS "cscribe" ENV CML_PLUGINS "cscribe"
ENV CML_DATASET_PATH $HOME/tutorials/data/cmlkit/ ENV CML_DATASET_PATH $HOME/tutorials/data/cmlkit/
# Dependecies:
# - ase: many
# - nglview: many
# - asap3: grain-boundaries
# ================================================================================ # ================================================================================
# QUIP + GAP + quippy # QUIP + GAP + quippy
...@@ -133,9 +138,9 @@ RUN pip install ./analytics-gap-si-surface ...@@ -133,9 +138,9 @@ RUN pip install ./analytics-gap-si-surface
RUN pip install ./analytics-grain-boundaries RUN pip install ./analytics-grain-boundaries
RUN pip install ./analytics-kaggle-competition RUN pip install ./analytics-kaggle-competition
RUN pip install ./analytics-soap-atomic-charges RUN pip install ./analytics-soap-atomic-charges
RUN pip install ./analytics-tcmi; exit 0 RUN pip install ./analytics-cmlkit
RUN pip install ./analytics-cmlkit; exit 0 RUN pip install ./analytics-tcmi
RUN pip install -r ./analytics-query-nomad-repository/requirements.txt
USER root USER root
......
Subproject commit e965836bb6dd4e586b20746d59f9e3b1a32ab9cf Subproject commit 92df957da8cea44beb5d823bcd064980c215d6e6
Subproject commit 57380f528dde300309657527ef612a107b5196f2 Subproject commit 41da4bc9c67786937b597cc8158d3d566dd34282
Subproject commit f2c9e69a8de37f27a5f08f4d7d098606026c75dc Subproject commit cb7dd646000955e289df871ec44abf6a0826301b
Subproject commit 01c94c55477b4b84f3cf8b2e8d1dc73ce1e6abea Subproject commit d0a0b35a5386b4cf474426b2d26ea7b0d0fd2f7f
Subproject commit bd59de7cd20de0cf331620926fefb5e79d65c859 Subproject commit 2711861c6e4c31b3665995ea9f3616843992c022
Subproject commit b3f0de719405d78b49554e1ac99857f2d6ec9b82
Subproject commit 13fd5e6faa39fc359b86294805de4c451f645d47 Subproject commit 7644b6372452bcbd0c53508179aacd572e1cb12d
Subproject commit 58bd31fe94aed52cae3386853955e5ea382aeb81 Subproject commit 292d7a1fa24c5a0e70b2d33a2dc759ecb0d57123
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