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Fix?
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danielhollas committed Jul 17, 2024
1 parent efdb7e5 commit 467546d
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3 changes: 3 additions & 0 deletions .github/workflows/docker-build-test-upload.yml
Original file line number Diff line number Diff line change
Expand Up @@ -30,6 +30,9 @@ jobs:
steps:
- name: Checkout Repo ⚡️
uses: actions/checkout@v4
with:
fetch-depth: 0

- name: Create dev environment 📦
uses: ./.github/actions/create-dev-env
with:
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8 changes: 4 additions & 4 deletions Dockerfile
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@@ -1,10 +1,10 @@
# syntax=docker/dockerfile:1
FROM ghcr.io/astral-sh/uv:0.2.18 as uv
FROM ghcr.io/astral-sh/uv:0.2.18 AS uv
FROM ghcr.io/aiidalab/full-stack:2024.1021

USER ${NB_USER}

ENV QE_VERSION "7.2"
ENV QE_VERSION="7.2"

# 1. Install Quantum Espresso into a conda environment
RUN mamba create -n quantum-espresso --yes qe=${QE_VERSION} && \
Expand All @@ -18,15 +18,15 @@ RUN bash /usr/local/bin/before-notebook.d/20_start-postgresql.sh && \
mamba run -n aiida-core-services pg_ctl stop

# 3. Copy the whole repo
ENV QE_APP_FOLDER ${AIIDALAB_APPS}/quantum-espresso
ENV QE_APP_FOLDER=${AIIDALAB_APPS}/quantum-espresso
COPY --chown=${NB_UID}:${NB_GID} . ${QE_APP_FOLDER}

WORKDIR ${QE_APP_FOLDER}
# 4.Install python dependencies
# Use uv instead of pip to speed up installation, per docs:
# https://github.com/astral-sh/uv/blob/main/docs/guides/docker.md#using-uv-temporarily
# Use the same constraint file as pip
ENV UV_CONSTRAINT ${PIP_CONSTRAINT}
ENV UV_CONSTRAINT=${PIP_CONSTRAINT}
RUN --mount=from=uv,source=/uv,target=/bin/uv \
# Remove all untracked files and directories.
git clean -fx && \
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