Update .gitlab-ci.yml

.gitlab-ci.yml

-image: gitlab-registry.mpcdf.mpg.de/tpurcell/cpp_sisso
+image: registry.gitlab.com/sissopp_developers/sissopp
 
 stages:
   - build
   - unit_test
   - bin_test
 
-build-intel:
-  stage: build
-  script:
-    - python -m venv cpp_sisso_env
-    - source cpp_sisso_env/bin/activate
-    - mkdir build_intel/
-    - cd build_intel/
-    - export I_MPI_ROOT=/home/runner/intel/oneapi/mpi/2021.1-beta10/
-    - export INTEL_COMP_ROOT=/home/runner/intel/oneapi/compiler/2021.1-beta10/linux/
-    - export MKLROOT=/home/runner/intel/oneapi/mkl/2021.1-beta10/
-    - export LD_LIBRARY_PATH=$I_MPI_ROOT/lib/:$I_MPI_ROOT/lib/release:$MKLROOT/lib/intel64:$INTEL_COMP_ROOT/lib/:$INTEL_COMP_ROOT/compiler/lib/intel64/:$LD_LIBRARY_PATH:$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7
-    - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:cpp_sisso_env/lib/python3.7/site-packages/
-    - export PATH=$INTEL_COMP_ROOT/bin/:$INTEL_COMP_ROOT/bin/intel64:$I_MPI_ROOT/bin:$PATH
-    - cmake -DCMAKE_CXX_COMPILER=icpc -DCMAKE_C_COMPILE=icc -DCMAKE_CXX_FLAGS="-O3" -DBUILD_TESTS=ON -DBUILD_PARAMS=ON -DBUILD_PYTHON=ON ../
-    - make
-    - make install
-    - cd ../
-  artifacts:
-    when: always
-    paths:
-      - bin/sisso++
-      - lib/libsisso.so
-      - lib/boost/*
-      - lib/gtest/*
-      - lib/coin-or/*
-      - lib/nlopt/*
-      - lib/gtest/*
-      - lib/fmt/*
-      - tests/googletest/sisso_test
-      - cpp_sisso_env/*
-    expire_in: 1 days
-
-test-intel-py:
-  stage: unit_test
-  dependencies:
-    - build-intel
-  script:
-    - source cpp_sisso_env/bin/activate
-    - export I_MPI_ROOT=/home/runner/intel/oneapi/mpi/2021.1-beta10/
-    - export INTEL_COMP_ROOT=/home/runner/intel/oneapi/compiler/2021.1-beta10/linux/
-    - export MKLROOT=/home/runner/intel/oneapi/mkl/2021.1-beta10/
-    - export LD_LIBRARY_PATH=$I_MPI_ROOT/lib/:$I_MPI_ROOT/lib/release:$MKLROOT/lib/intel64:$INTEL_COMP_ROOT/lib/:$INTEL_COMP_ROOT/compiler/lib/intel64/:$LD_LIBRARY_PATH:$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7
-    - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:cpp_sisso_env/lib/python3.7/site-packages/
-    - export PATH=$INTEL_COMP_ROOT/bin/:$INTEL_COMP_ROOT/bin/intel64:$I_MPI_ROOT/bin:$PATH
-    - export OMP_NUM_THREADS=2
-    - export OMP_PLACES=cores
-    - pytest tests/pytest
-
-test-intel-googletest:
-  stage: unit_test
-  dependencies:
-    - build-intel
-  script:
-    - source cpp_sisso_env/bin/activate
-    - export I_MPI_ROOT=/home/runner/intel/oneapi/mpi/2021.1-beta10/
-    - export INTEL_COMP_ROOT=/home/runner/intel/oneapi/compiler/2021.1-beta10/linux/
-    - export MKLROOT=/home/runner/intel/oneapi/mkl/2021.1-beta10/
-    - export LD_LIBRARY_PATH=$I_MPI_ROOT/lib/:$I_MPI_ROOT/lib/release:$MKLROOT/lib/intel64:$INTEL_COMP_ROOT/lib/:$INTEL_COMP_ROOT/compiler/lib/intel64/:$LD_LIBRARY_PATH:$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7
-    - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:cpp_sisso_env/lib/python3.7/site-packages/
-    - export PATH=$INTEL_COMP_ROOT/bin/:$INTEL_COMP_ROOT/bin/intel64:$I_MPI_ROOT/bin:$PATH
-    - export OMP_NUM_THREADS=2
-    - export OMP_PLACES=cores
-    - tests/googletest/sisso_test
-
-test-intel-bin:
-  stage: bin_test
-  dependencies:
-    - build-intel
-  script:
-    - source cpp_sisso_env/bin/activate
-    - export I_MPI_ROOT=/home/runner/intel/oneapi/mpi/2021.1-beta10/
-    - export INTEL_COMP_ROOT=/home/runner/intel/oneapi/compiler/2021.1-beta10/linux/
-    - export MKLROOT=/home/runner/intel/oneapi/mkl/2021.1-beta10/
-    - export LD_LIBRARY_PATH=$I_MPI_ROOT/lib/:$I_MPI_ROOT/lib/release:$MKLROOT/lib/intel64:$INTEL_COMP_ROOT/lib/:$INTEL_COMP_ROOT/compiler/lib/intel64/:$LD_LIBRARY_PATH:$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7
-    - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:cpp_sisso_env/lib/python3.7/site-packages/
-    - export PATH=$INTEL_COMP_ROOT/bin/:$INTEL_COMP_ROOT/bin/intel64:$I_MPI_ROOT/bin:$PATH
-    - export OMP_NUM_THREADS=1
-    - cd tests/exec_test/default/
-    - mpiexec -n 1 ../../../bin/sisso++
-    - python ../check_model.py
-    - cd ../classification/
-    - mpiexec -n 1 ../../../bin/sisso++
-    - python check_model.py
-    - cd ../default
-    - mpiexec -n 2 ../../../bin/sisso++
-    - python ../check_model.py
-    - cd ../gen_proj
-    - mpiexec -n 2 ../../../bin/sisso++
-    - python ../check_model.py
-    - cd ../log_reg
-    - mpiexec -n 2 ../../../bin/sisso++
-    - python ../check_model.py
-    - cd ../max_corr
-    - mpiexec -n 2 ../../../bin/sisso++
-    - python ../check_model.py
-    - cd ../param
-    - mpiexec -n 2 ../../../bin/sisso++
-    - python ../check_model.py
-    - cd ../../../
-
 build-gnu:
   stage: build
   script:
-    - conda info --envs
-    - python -m venv cpp_sisso_env
-    - source cpp_sisso_env/bin/activate
-    - export LD_LIBRARY_PATH=$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7:$LD_LIBRARY_PATH
-    - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:cpp_sisso_env/lib/python3.7/site-packages/
+    - /opt/anaconda/3/2020.11/bin/python -m venv sissopp_env
+    - source sissopp_env/bin/activate
+    - export LD_LIBRARY_PATH=/opt/anaconda/3/2020.11/lib/:/opt/anaconda/3/2020.11/lib/python3.8:$LD_LIBRARY_PATH
+    - export PYTHONPATH=/opt/anaconda/3/2020.11/lib/python3.8/site-packages/:sissopp_env/lib/python3.8/site-packages/
     - mkdir build_gcc/
     - cd build_gcc/
-    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILE=gcc -DCMAKE_CXX_FLAGS="-O3" -DBUILD_TESTS=ON -DBUILD_PARAMS=ON -DBUILD_PYTHON=ON ../
-
+    - cmake -C ../cmake/toolchains/gnu_py.cmake -DBUILD_TESTS=ON ../
     - make
     - make install
     - cd ../
@@ -124,36 +22,29 @@ build-gnu:
     when: always
     paths:
       - bin/sisso++
-      - lib/libsisso.so
       - lib/boost/*
-      - lib/gtest/*
       - lib/coin-or/*
-      - lib/nlopt/*
       - lib/gtest/*
-      - lib/fmt/*
+      - lib/libsisso.so
+      - sissopp_env/*
       - tests/googletest/sisso_test
-      - cpp_sisso_env/*
 
 test-gnu-py:
   stage: unit_test
   dependencies:
     - build-gnu
   script:
-    - source cpp_sisso_env/bin/activate
-    - export LD_LIBRARY_PATH=$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7:$LD_LIBRARY_PATH
-    - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:cpp_sisso_env/lib/python3.7/site-packages/
-    - export OMP_NUM_THREADS=2
-    - export OMP_PLACES=cores
-    - pytest tests/pytest
+    - source sissopp_env/bin/activate
+    - export LD_LIBRARY_PATH=/opt/anaconda/3/2020.11/lib/:/opt/anaconda/3/2020.11/lib/python3.8:$LD_LIBRARY_PATH
+    - export PYTHONPATH=/opt/anaconda/3/2020.11/lib/python3.8/site-packages/:sissopp_env/lib/python3.8/site-packages/
+    - /opt/anaconda/3/2020.11/bin/pytest tests/pytest
 
 test-gnu-googletest:
   stage: unit_test
   dependencies:
     - build-gnu
   script:
-    - source cpp_sisso_env/bin/activate
-    - export OMP_NUM_THREADS=2
-    - export OMP_PLACES=cores
+    - source sissopp_env/bin/activate
     - tests/googletest/sisso_test
 
 test-gnu-bin:
@@ -161,29 +52,22 @@ test-gnu-bin:
   dependencies:
     - build-gnu
   script:
-    - source cpp_sisso_env/bin/activate
-    - export LD_LIBRARY_PATH=$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7:$LD_LIBRARY_PATH
-    - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:cpp_sisso_env/lib/python3.7/site-packages/
-    - export OMP_NUM_THREADS=1
+    - source sissopp_env/bin/activate
+    - export LD_LIBRARY_PATH=/opt/anaconda/3/2020.11/lib/:/opt/anaconda/3/2020.11/lib/python3.8:`pwd`/lib/:$LD_LIBRARY_PATH
+    - export PYTHONPATH=/opt/anaconda/3/2020.11/lib/python3.8/site-packages/:sissopp_env/lib/python3.8/site-packages/
+    - ls lib
     - cd tests/exec_test/default/
     - mpiexec -n 1 ../../../bin/sisso++
     - python ../check_model.py
     - cd ../classification/
     - mpiexec -n 1 ../../../bin/sisso++
     - python check_model.py
-    - cd ../default
-    - mpiexec -n 1 ../../../bin/sisso++
-    - python ../check_model.py
-    - cd ../gen_proj
-    - mpiexec -n 1 ../../../bin/sisso++
-    - python ../check_model.py
-    - cd ../log_reg
+    - cd ../gen_proj/
     - mpiexec -n 1 ../../../bin/sisso++
     - python ../check_model.py
-    - cd ../max_corr
+    - cd ../log_reg/
     - mpiexec -n 1 ../../../bin/sisso++
     - python ../check_model.py
-    - cd ../param
+    - cd ../max_corr/
     - mpiexec -n 1 ../../../bin/sisso++
     - python ../check_model.py
-    - cd ../../../