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Commit 69d15792 authored by Mgr. Aleš Křenek Ph.D.'s avatar Mgr. Aleš Křenek Ph.D.
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updatable /opt & /usr/local; import GMX correctly

parent f2113034
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...@@ -19,14 +19,17 @@ RUN . bin/activate && pip3 install /tmp/$DIST ...@@ -19,14 +19,17 @@ RUN . bin/activate && pip3 install /tmp/$DIST
# select tensorflow gpu image as base # select tensorflow gpu image as base
FROM tensorflow/tensorflow:2.13.0-gpu FROM tensorflow/tensorflow:2.13.0-gpu
RUN apt update && apt install -y wget g++ libz-dev tini procps && apt clean && rm -rf /var/lib/apt/lists/* RUN apt update && apt install -y wget curl g++ libz-dev tini procps && curl -LO "https://dl.k8s.io/release/$(curl -L -s https://dl.k8s.io/release/stable.txt)/bin/linux/amd64/kubectl" && install -m 755 kubectl /usr/local/bin && apt clean && rm -rf /var/lib/apt/lists/*
RUN useradd -m -u 1000 jovyan RUN useradd -m -u 1000 jovyan
RUN mkdir -p /opt && chown jovyan /opt RUN mkdir -p /opt
COPY --from=builder /opt /opt COPY --from=builder /opt /opt
COPY --from=builder /usr/local /usr/local COPY --from=builder /usr/local /usr/local
RUN chown -R jovyan /opt /usr/local/lib/python$(python3 -c "import sys; print(f'{sys.version_info.major}.{sys.version_info.minor}')")
USER jovyan
# apply tensorboard fix # apply tensorboard fix
#RUN wget https://raw.githubusercontent.com/tensorflow/tensorboard/e59ca8d45746f459d797f4e69377eda4433e1624/tensorboard/notebook.py -O - > /usr/local/lib/python3.8/dist-packages/tensorboard/notebook.py #RUN wget https://raw.githubusercontent.com/tensorflow/tensorboard/e59ca8d45746f459d797f4e69377eda4433e1624/tensorboard/notebook.py -O - > /usr/local/lib/python3.8/dist-packages/tensorboard/notebook.py
COPY 3142.patch /tmp COPY 3142.patch /tmp
...@@ -34,10 +37,6 @@ RUN . /opt/bin/activate && cd /usr/local/lib/python$(python3 -c "import sys; pri ...@@ -34,10 +37,6 @@ RUN . /opt/bin/activate && cd /usr/local/lib/python$(python3 -c "import sys; pri
RUN . /opt/bin/activate && jupyter labextension enable nglview RUN . /opt/bin/activate && jupyter labextension enable nglview
RUN apt update && apt install -y curl && curl -LO "https://dl.k8s.io/release/$(curl -L -s https://dl.k8s.io/release/stable.txt)/bin/linux/amd64/kubectl" && install -m 755 kubectl /usr/local/bin && apt clean && rm -rf /var/lib/apt/lists/*
USER jovyan
RUN mkdir /opt/ASMSA RUN mkdir /opt/ASMSA
COPY IMAGE prepare.ipynb tune.ipynb train.ipynb md.ipynb /opt/ASMSA/ COPY IMAGE prepare.ipynb tune.ipynb train.ipynb md.ipynb /opt/ASMSA/
COPY md.mdp.template *.mdp /opt/ASMSA/ COPY md.mdp.template *.mdp /opt/ASMSA/
......
ljocha/asmsa:2023-20 ljocha/asmsa:2023-21
...@@ -13,6 +13,8 @@ from .mol_model import MoleculeModel, NBDistancesSparse, NBDistancesDense ...@@ -13,6 +13,8 @@ from .mol_model import MoleculeModel, NBDistancesSparse, NBDistancesDense
from .aae_model import AAEModel from .aae_model import AAEModel
from .aae_hyper_model import AAEHyperModel from .aae_hyper_model import AAEHyperModel
from .gmx import GMX
def _parse_top(top,ndx = None): def _parse_top(top,ndx = None):
......
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