cleanup

.gitmodules

@@ -85,9 +85,6 @@
 [submodule "3rdparty/atomic-features-package"]
 	path = 3rdparty/atomic-features-package
 	url = https://gitlab.mpcdf.mpg.de/nomad-lab/atomic-features-package.git
-[submodule "3rdparty/cpp_sisso"]
-	path = 3rdparty/cpp_sisso
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/cpp_sisso.git
 [submodule "tutorials/analytics-sgd-alloys-oxygen-reduction-evolution"]
 	path = tutorials/analytics-sgd-alloys-oxygen-reduction-evolution
 	url = https://gitlab.mpcdf.mpg.de/nomad-lab/analytics-sgd-alloys-oxygen-reduction-evolution.git

cpp_sisso @ 7cf0dc12

-Subproject commit 7cf0dc12bae7481aaed1bb5660416dcb05bc6c44

Dockerfile.cpp_sisso

-ARG BUILDER_BASE_IMAGE=jupyter/tensorflow-notebook:2022-06-27
-FROM $BUILDER_BASE_IMAGE
-
-# more: https://sissopp_developers.gitlab.io/sissopp/quick_start/Installation.html
-
-# ================================================================================
-# Linux applications and libraries
-# ================================================================================
-
-USER root
-
-RUN apt-get update \
- && apt-get install --yes --quiet --no-install-recommends \
-    gcc \
-    gfortran \
-    cmake \
-    liblapack-dev \
-    libblas-dev \
-    # zlib1g-dev \
-    libz-dev \
-    libboost-system-dev \
-    libboost-filesystem-dev \
-    libboost-mpi-dev \
-    libboost-serialization-dev \
-    openssh-client \
-    dvipng \
- && rm -rf /var/lib/apt/lists/*
-
-RUN mamba install --quiet --yes \
-    'numpy' \
-    'pandas' \
-    'scipy' \
-    'seaborn' \
-    'scikit-learn' \
-    'toml' \
-    'pytest' \
- && mamba clean --all -f -y \
- && fix-permissions "${CONDA_DIR}" \
- && fix-permissions "/home/${NB_USER}"
-
-
-# ================================================================================
-#  SISSO++
-# ================================================================================
-
-WORKDIR /opt/cpp_sisso
-
-COPY 3rdparty/cpp_sisso .
-
-RUN mkdir build && cd build \
- && cmake -C ../cmake/toolchains/gnu_param_py.cmake -DEXTERNAL_BOOST=ON ../ \
- && make \
- && make install
-
-# make test

Dockerfile.qmmlpack

 ARG BUILDER_BASE_IMAGE=jupyter/tensorflow-notebook:2022-06-27
 FROM $BUILDER_BASE_IMAGE
 
+# Read more: https://gitlab.com/qmml/qmmlpack
+
 # ================================================================================
 # Linux applications and libraries
 # ================================================================================
@@ -14,13 +16,12 @@ RUN apt-get update \
        lsof \
  && rm -rf /var/lib/apt/lists/*
 
-# RUN mamba install --quiet --yes \
-#     'pytest' \
-#  && mamba clean --all -f -y \
-#  && fix-permissions "${CONDA_DIR}" \
-#  && fix-permissions "/home/${NB_USER}"
-
-RUN pip install --no-cache-dir pytest
+# RUN pip install --no-cache-dir pytest
+RUN mamba install --quiet --yes \
+    'pytest' \
+ && mamba clean --all -f -y \
+ && fix-permissions "${CONDA_DIR}" \
+ && fix-permissions "/home/${NB_USER}"
 
 
 # ================================================================================
@@ -36,9 +37,13 @@ ENV TMPDIR "/tmp/"
 RUN ./make --debug --verbose cpp --include-path /usr/include/gsl/ --library-path /usr/lib/
 RUN ./make --debug --verbose python --include-path /usr/include/gsl/ --library-path /usr/lib/
 
-# RUN ./make --debug --verbose install
+# RUN ./make --verbose install
 ENV PYTHONPATH "/opt/qmmlpack/python:$PYTHONPATH"
 
-# https://gitlab.com/qmml/qmmlpack
+
+# ================================================================================
+# Testing (it also runs durign the build process)
+# ================================================================================
+
 # RUN ./build/cpptests \
 #  && pytest ./python/tests/

Dockerfile.sissopp

 ARG BUILDER_BASE_IMAGE=jupyter/tensorflow-notebook:2022-06-27
 FROM $BUILDER_BASE_IMAGE
 
-# more: https://sissopp_developers.gitlab.io/sissopp/quick_start/Installation.html
+# Read more: https://sissopp_developers.gitlab.io/sissopp/quick_start/Installation.html
 
 # ================================================================================
 # Linux applications and libraries
@@ -44,4 +44,9 @@ RUN mkdir build && cd build \
  && make \
  && make install
 
+
+# ================================================================================
+# Testing
+# ================================================================================
+
 RUN pytest tests/pytest