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| author | Navan Chauhan <navanchauhan@gmail.com> | 2020-07-02 20:48:33 +0530 |
|---|---|---|
| committer | Navan Chauhan <navanchauhan@gmail.com> | 2020-07-02 20:48:33 +0530 |
| commit | 4be08f7bdd77991e9e453c1cda863c3f20c338d5 (patch) | |
| tree | 083e8e91622221185a28fd50754abc2f86b1df43 /Dockerfile | |
initial commit
Diffstat (limited to 'Dockerfile')
| -rw-r--r-- | Dockerfile | 44 |
1 files changed, 44 insertions, 0 deletions
diff --git a/Dockerfile b/Dockerfile new file mode 100644 index 0000000..345dbd9 --- /dev/null +++ b/Dockerfile @@ -0,0 +1,44 @@ +FROM ubuntu:20.04 AS builder + +LABEL maintainer="Navan Chauhan <navanchauhan@gmail.com>" \ + org.label-schema.name="Curie Module" \ + org.label-schema.description="https://navanchauhan.github.io/Curie" + +ENV DEBIAN_FRONTEND noninteractive +RUN apt-get update && apt-get install -y \ + git \ + libopenbabel-dev \ + libopenbabel6 \ + pymol \ + python3-distutils \ + python3-lxml \ + python3-openbabel \ + python3-pymol \ + python3-pip \ + openbabel \ + autodock-vina \ + pandoc \ + texlive-xetex + +# copy PLIP source code +WORKDIR /src +ADD plip/ plip/ +RUN chmod +x plip/plipcmd.py +ENV PYTHONPATH $PYTHONPATH:/src + +# execute tests +#WORKDIR /src/plip/test +#RUN chmod +x run_all_tests.sh +#RUN ./run_all_tests.sh +#WORKDIR / + +# scripts +WORKDIR /src +ADD scripts/ scripts/ +RUN chmod +x /src/scripts/main.sh +RUN python3 -m pip install untangle tabulate + + +# set entry point to plipcmd.py +#ENTRYPOINT ["python3", "/src/plip/plipcmd.py"] +ENTRYPOINT [ "/src/scripts/main.sh" ]
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