disabled all modules, remove boost, remove lammps

.github/workflows/ci.yml

@@ -25,37 +25,27 @@ jobs:
         source activate build
         conda-build -c conda-forge plumed
         conda-build -c conda-forge gromacs
-        conda-build -c conda-forge lammps
     - name: Deploy
       env:
         CONDA_UPLOAD_TOKEN: ${{ secrets.CONDA_UPLOAD_TOKEN }}
       run: |
         source activate base # needed to have correct CONDA_PREFIX
-        anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l cecam-2023 $CONDA_PREFIX/conda-bld/*/lammps*.tar.bz2 --force
-        anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l cecam-2023 $CONDA_PREFIX/conda-bld/*/plumed*.tar.bz2 --force
-        anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l cecam-2023 $CONDA_PREFIX/conda-bld/*/gromacs*.tar.bz2 --force
+        anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l isdd-2024 $CONDA_PREFIX/conda-bld/*/plumed*.tar.bz2 --force
+        anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l isdd-2024 $CONDA_PREFIX/conda-bld/*/gromacs*.tar.bz2 --force
     - name: Test
       run: |
         conda create --name plumed-masterclass 
         source activate plumed-masterclass
         conda install -y -c conda-forge plumed py-plumed numpy pandas matplotlib notebook mdtraj mdanalysis git
         # check if python module is working
         python -c "import plumed; p=plumed.Plumed(); print(p)"
-        # first install serial gromacs
-        conda install -y --strict-channel-priority -c plumed/label/masterclass  -c conda-forge gromacs
         # then replace with parallel gromacs and plumed
-        conda install -y --strict-channel-priority -c plumed/label/cecam-2023 -c conda-forge plumed
-        conda install -y --strict-channel-priority -c plumed/label/cecam-2023 -c conda-forge gromacs
+        conda install -y --strict-channel-priority -c plumed/label/isdd-2024 -c conda-forge plumed
+        conda install -y --strict-channel-priority -c plumed/label/isdd-2024 -c conda-forge gromacs
         # check if python module is working
         python -c "import plumed; p=plumed.Plumed(); print(p)"
         cd test
         gmx_mpi mdrun -s topolA.tpr -plumed plumed.dat -nsteps 1000
         cat colvar.dat
         mpiexec --oversubscribe -np 3 gmx_mpi mdrun -multidir dir? -plumed plumed.dat
         cat dir*/colvar*.dat
-        # install lammps
-        cd -
-        conda install -y --strict-channel-priority -c plumed/label/cecam-2023 -c conda-forge plumed lammps
-        cd test-lammps
-        mpiexec lmp -in start.lmp
-        cat COLVAR

README.md

@@ -1,3 +1,3 @@
 # Conda packages for ISDD-2024 tutorial
 
-This branch is used to build GROMACS 2020.7 and PLUMED 2.9.
+This branch is used to build GROMACS 2020.7 and PLUMED 2.9. Optional PLUMED modules are not disabled.

plumed/build.sh

@@ -17,7 +17,7 @@ export CPPFLAGS="-D__PLUMED_DEFAULT_KERNEL=$PREFIX/lib/libplumedKernel$SHLIB_EXT
 export CXXFLAGS="${CXXFLAGS//-O2/-O3}"
 
 # libraries are explicitly listed here due to --disable-libsearch
-export LIBS="-lboost_serialization -lfftw3 -lgsl -lgslcblas -llapack -lblas -lz $LIBS"
+export LIBS="-lfftw3 -lgsl -lgslcblas -llapack -lblas -lz $LIBS"
 
 # enable MPI
 export CXX=mpic++
@@ -26,7 +26,7 @@ export CXX=mpic++
 # --disable-libsearch forces to link only explicitely requested libraries
 # --disable-static-patch avoid tests that are only required for static patches
 # --disable-static-archive makes package smaller
-./configure --prefix=$PREFIX --disable-python --disable-libsearch --disable-static-patch --disable-static-archive --enable-modules=all --enable-boost_serialization
+./configure --prefix=$PREFIX --disable-python --disable-libsearch --disable-static-patch --disable-static-archive
 
 make -j3
 make install

plumed/meta.yaml

@@ -26,7 +26,6 @@ requirements:
     - llvm-openmp  # [osx]
     - make
   host:
-    - boost-cpp
     - openmpi
     - fftw
     - gsl
@@ -35,8 +34,6 @@ requirements:
     - llvm-openmp  # [osx]
     - zlib
   run:
-# for some not clear reason boost-cpp is needed here as well
-    - boost-cpp
     - openmpi
     - gawk
     - llvm-openmp  # [osx]
@@ -69,4 +66,4 @@ about:
 
 extra:
   recipe-maintainers:
-    - GiovanniBussi
+    - MaxBonomi