From de70cc04a1a57e1922fcfc4f6bcf9e8613485786 Mon Sep 17 00:00:00 2001
From: Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>
Date: Fri, 1 Dec 2023 10:17:09 +0100
Subject: [PATCH] Update the Dockerfile.

Dockerfile has been modified to be compatible with the last
package versions of the Alpine distro
---
 Dockerfile | 50 ++++++++++++++++++++++++++++++--------------------
 1 file changed, 30 insertions(+), 20 deletions(-)

diff --git a/Dockerfile b/Dockerfile
index 51a63e6..67cff5b 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -8,13 +8,15 @@ ARG folder=/opt/msspec user=msspec
 
 # Install system dependencies
 # tools
-RUN apk add bash git make gfortran python3 
+RUN apk add bash git make gfortran python3 py3-numpy-f2py 
 # headers
-RUN apk add python3-dev lapack-dev musl-dev
+RUN apk add python3-dev lapack-dev musl-dev hdf5-dev cairo-dev
 # python packages
-RUN apk add py3-virtualenv py3-pip py3-numpy-dev py3-h5py py3-lxml py3-matplotlib py3-numpy py3-pandas py3-cairo py3-scipy py3-setuptools_scm
-RUN apk add --no-cache -X http://dl-cdn.alpinelinux.org/alpine/edge/testing py3-wxpython
-RUN pip install ase pint terminaltables ipython
+RUN apk add py3-virtualenv py3-pip py3-numpy-dev py3-h5py py3-lxml py3-matplotlib \
+            py3-numpy py3-pandas py3-cairo py3-scipy py3-setuptools_scm \
+            py3-terminaltables ipython
+RUN apk add --no-cache -X http://dl-cdn.alpinelinux.org/alpine/edge/community py3-wxpython
+#RUN pip install ase pint terminaltables ipython
 # for GUI
 RUN apk add ttf-droid adwaita-icon-theme
 RUN apk add build-base
@@ -24,19 +26,29 @@ RUN mkdir -p ${folder}/code
 WORKDIR ${folder}/code
 RUN git clone --branch ${branch} https://${login}:${password}@git.ipr.univ-rennes1.fr/epsi/msspec_python3.git .
 
+RUN virtualenv --system-site-packages ${folder}/.local/src/msspec_venv
+RUN make        pybinding PYTHON=python3 VENV_PATH=${folder}/.local/src/msspec_venv VERBOSE=1
+RUN make -C src sdist     PYTHON=python3 VENV_PATH=${folder}/.local/src/msspec_venv VERBOSE=1
+RUN make -C src frontend  PYTHON=python3 VENV_PATH=${folder}/.local/src/msspec_venv VERBOSE=1
+RUN source ${folder}/.local/src/msspec_venv/bin/activate && pip install src/dist/msspec*tar.gz
+
+
+
 # Build
-RUN make pybinding NO_VENV=1 PYTHON=python3 VERBOSE=1
-RUN make -C src sdist PYTHON=python3 NO_VENV=1 VENV_PATH=${folder}/.local/src/msspec_venv && \
-    pip install src/dist/msspec*tar.gz
+#RUN make pybinding NO_VENV=1 PYTHON=python3 VERBOSE=1
+#RUN make -C src sdist PYTHON=python3 NO_VENV=1 VENV_PATH=${folder}/.local/src/msspec_venv 
+#&& \
+#    pip install src/dist/msspec*tar.gz
 
 # Add a non-privileged user
-RUN adduser -D -s /bin/bash -h ${folder} ${user}
+#RUN adduser -D -s /bin/bash -h ${folder} ${user}
 
 # Set the working directory in the container
-USER ${user}
+#USER ${user}
 
-RUN virtualenv --system-site-packages ${folder}/.local/src/msspec_venv
-RUN make -C src frontend PYTHON=python3 NO_VENV=1 VENV_PATH=${folder}/.local/src/msspec_venv
+#RUN virtualenv --system-site-packages ${folder}/.local/src/msspec_venv
+#RUN source ${folder}/.local/src/msspec_venv/bin/activate && pip install src/dist/msspec*.tar.gz
+#RUN make -C src frontend PYTHON=python3 NO_VENV=1 VENV_PATH=${folder}/.local/src/msspec_venv
 
 
 
@@ -44,7 +56,7 @@ FROM alpine:edge
 # Variables
 ARG folder=/opt/msspec user=msspec
 # Install system dependencies
-RUN apk add --no-cache -X http://dl-cdn.alpinelinux.org/alpine/edge/testing \
+RUN apk add --no-cache -X http://dl-cdn.alpinelinux.org/alpine/edge/community \
 #  hdf5-hl cairo openblas lapack libxml2 libxslt libzlf wxwidgets-gtk3 openjpeg libimagequant \
    nano \
    py3-virtualenv \
@@ -72,12 +84,8 @@ RUN apk add --no-cache -X http://dl-cdn.alpinelinux.org/alpine/edge/testing \
    py3-scipy \
    py3-setuptools_scm \
    py3-wxpython \
-   && pip install \
-   ase \
-   pint \
-   terminaltables \
-   ipython \
-   && pip cache purge \
+   py3-terminaltables \
+   py3-bayesian-optimization \
    # Add a non-privileged user
    && adduser -D -s /bin/bash -h ${folder} ${user}
 
@@ -92,10 +100,12 @@ COPY --from=builder ${folder}/code/src/dist/msspec*tar.gz msspec.tar.gz
 RUN virtualenv --system-site-packages .local/src/msspec_venv && \
     . .local/src/msspec_venv/bin/activate && \
     pip install msspec.tar.gz && \
+    pip install ipython && \
+    pip cache purge && \
     rm -f msspec.tar.gz && \
     mkdir -p .local/bin
 
-COPY --from=builder ${folder}/.local/bin/msspec .local/bin/msspec
+COPY --from=builder /root/.local/bin/msspec .local/bin/msspec
 ENV PATH=${folder}/.local/bin:$PATH
 
 # Run the msspec frontend command on startup