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@@ -110,7 +110,7 @@ ENV UV_CONSTRAINT=${PIP_CONSTRAINT}
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RUN --mount=from=uv,source=/uv,target=/bin/uv \
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--mount=from=build_deps,source=${UV_CACHE_DIR},target=${UV_CACHE_DIR},rw \
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uv pip install --system --strict --cache-dir=${UV_CACHE_DIR} \
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${AIIDA_HQ_PKG} ${MUON_PKG}
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${AIIDA_HQ_PKG} ${MUON_PKG} aiida-bader
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COPY ./before-notebook.d/* /usr/local/bin/before-notebook.d/
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@@ -125,7 +125,7 @@ RUN --mount=from=qe_conda_env,source=${QE_DIR},target=${QE_DIR} \
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verdi code create core.code.installed --label python --computer=localhost --default-calc-job-plugin pythonjob.pythonjob --filepath-executable=/opt/conda/bin/python -n && \
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verdi code create core.code.installed --label bader --computer=localhost --default-calc-job-plugin bader.bader --filepath-executable=${QE_DIR}/bin/bader -n && \
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verdi code create core.code.installed --label wannier90 --computer=localhost --default-calc-job-plugin wannier90.wannier90 --filepath-executable=/opt/conda/bin/wannier90.x -n && \
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pip install aiida-bader ${VIBROSCOPY_PKG} && \
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pip install --no-user ${VIBROSCOPY_PKG} && \
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# run post_install for plugin
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python -m aiida_bader post-install && \
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python -m aiidalab_qe_vibroscopy setup-phonopy && \
@@ -182,7 +182,7 @@ RUN --mount=from=uv,source=/uv,target=/bin/uv \
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${QE_APP_SRC} aiida-bader ${AIIDA_HQ_PKG} ${MUON_PKG}
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# This fails on arm with `uv pip` so is installed separately
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RUN pip install ${VIBROSCOPY_PKG}
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RUN pip install --no-user ${VIBROSCOPY_PKG}
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# copy hq binary
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COPY --from=home_build /opt/conda/hq /usr/local/bin/

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