mmh42/alchemiscale-openfe-beta:charge-correction

Manifest digest

sha256:10ad4c6a5b383e1b463d96d265631acbc39161c19f28abac0f975ce8f7f4377f

OS/ARCH

linux/amd64

Compressed size

1.24 GB

Last pushed

almost 3 years by mmh42

Type

Image

Manifest digest

sha256:10ad4c6a5b383e1b463d96d265631acbc39161c19f28abac0f975ce8f7f4377f

Image Layers

Image Layers

1ADD file ... in / 29.96 MB

2CMD ["bash"]0 B

3ENV LANG=C.UTF-8 LC_ALL=C.UTF-80 B

4ENV ENV_NAME=base0 B

5ENV MAMBA_ROOT_PREFIX=/opt/conda0 B

6ENV MAMBA_EXE=/bin/micromamba0 B

7COPY /etc/ssl/certs/ca-certificates.crt /etc/ssl/certs/ca-certificates.crt # buildkit112.53 KB

8COPY /tmp/bin/micromamba /bin/micromamba # buildkit5.4 MB

9RUN /bin/sh -c { grep32 B

10ARG MAMBA_USER=mambauser0 B

11ARG MAMBA_USER_ID=10000 B

12ARG MAMBA_USER_GID=10000 B

13ENV MAMBA_USER=mambauser0 B

14COPY _dockerfile_initialize_user_accounts.sh /usr/local/bin/_dockerfile_initialize_user_accounts.sh # buildkit526 B

15COPY _dockerfile_setup_root_prefix.sh /usr/local/bin/_dockerfile_setup_root_prefix.sh # buildkit287 B

16RUN |3 MAMBA_USER=mambauser MAMBA_USER_ID=1000 MAMBA_USER_GID=10004.48 KB

17USER mambauser0 B

18WORKDIR /tmp32 B

19COPY _entrypoint.sh /usr/local/bin/_entrypoint.sh # buildkit688 B

20COPY _activate_current_env.sh /usr/local/bin/_activate_current_env.sh # buildkit646 B

21ENTRYPOINT ["/usr/local/bin/_entrypoint.sh"]0 B

22CMD ["/bin/bash"]0 B

23COPY _dockerfile_shell.sh /usr/local/bin/_dockerfile_shell.sh # buildkit352 B

24SHELL [/usr/local/bin/_dockerfile_shell.sh]0 B

25LABEL org.opencontainers.image.source=https://github.com/openforcefield/alchemiscale0 B

26LABEL org.opencontainers.image.description=a high-throughput alchemical free0 B

27LABEL org.opencontainers.image.licenses=MIT0 B

28ENV PYTHONUNBUFFERED=10 B

29COPY devtools/conda-envs/alchemiscale-server.yml /tmp/env.yaml # buildkit605 B

30COPY alchemiscale /tmp/alchemiscale # buildkit425.95 KB

31COPY LICENSE README.md pyproject.toml /tmp/1.88 KB

32RUN /usr/local/bin/_dockerfile_shell.sh micromamba install -y1.21 GB

33ARG MAMBA_DOCKERFILE_ACTIVATE=10 B

34RUN |1 MAMBA_DOCKERFILE_ACTIVATE=1 /usr/local/bin/_dockerfile_shell.sh python183.28 KB

35WORKDIR /home/mambauser32 B

36ENTRYPOINT ["/usr/local/bin/_entrypoint.sh" "/opt/conda/bin/alchemiscale"]0 B

Command

ADD file:60911afdacfdc216e44115addb5f3cc07f4166e8a4adf7be94a58aacc327ad63 in /