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Update comments in Dockerfile #26

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merged 3 commits into from
Oct 11, 2023
Merged

Update comments in Dockerfile #26

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f13bbc2
Do not install xtb and openmpi in the image
danielhollas Sep 26, 2023
8fc5428
Put OpenMPI back to speed up installation
danielhollas Sep 27, 2023
e1ec5f7
put xtb back
danielhollas Oct 11, 2023
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11 changes: 5 additions & 6 deletions Dockerfile
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Expand Up @@ -4,14 +4,13 @@ LABEL maintainer="Daniel Hollas <[email protected]>"
USER root
WORKDIR /opt/

# TODO: It looks like xtb-python is now available on Conda,
# so we should just declare it with other dependencies in setup.cfg
# https://pypi.org/project/xtb/#history
# TODO: Move openmpi-installation to its own conda environment
# as part of the aiidalab-ispg installation in `post_install` script,
# see how QeApp does this.
# NOTE: We bump traitlets package to 5.9 for performance and app loading speed.
# This is a temporary measure until we update the underlying Jupyter image.
# NOTE: We could remove the OpenMPI and xTB installations as we now can
# install them directly during the aiidalab-ispg installation, see:
# https://github.com/ispg-group/aiidalab-ispg/pull/221
# but because it takes a non-trivial amount of time,
# we install them here to speed up the installation.
RUN mamba install --yes -c conda-forge \
xtb-python \
openmpi=4.1.1 \
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5 changes: 2 additions & 3 deletions README.md
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Expand Up @@ -4,9 +4,8 @@ Dockerfile for AiidaLab ATMOSPEC deployment.
The following extra things are added on top of the `aiidalab/full-stack` image:

1. SLURM queuing manager
2. Additional conda packages (xtb-python, OpenMPI)
which currently must be installed in root conda environment.
3. HTTPS support
2. Some conda packages (e.g. OpenMPI for parallel ORCA)
3. TODO: HTTPS support

Original images taken from https://github.com/aiidalab/aiidalab-docker-stack

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6 changes: 3 additions & 3 deletions opt/setup-ispg-things.sh
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@@ -1,9 +1,9 @@
# Note: We defer the orca code installation for the post_install script
# that should be run after aiidalab-ispg app is installed.
# Here we setup a new AiiDA computer configured with SLURM.
# Note: We defer the AiiDA ORCA code installation for the 'post_install' script
# that is run when aiidalab-ispg app is installed.

set -euo pipefail

# However, we do setup a new computer configured with SLURM.
computer_name=slurm

# TODO: Use YAML for the config
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