espressopp
espressopp copied to clipboard
espressopp
Main ESPResSo++ repository
This PR adds code that was used to perform reverse mapping of different systems presented in: - Generic Adaptive Resolution Method for Reverse Mapping of Polymers from Coarse-Grained to Atomistic...
Hi there again. While trying to fix the VM issue I started using E++ on your docker. While toying around with the hierarchical_strategy_for_one-component example, I initially run the generate_microscopic-c.py file...
1 - Lees Edwards boundary condition (LE-integrator, domain decomposition) 2 - ScaFaCoS requires to download an external library 3 - Ewald: now possible to calculate forces with triclinic periodic system...
I am attempting to install espresso++ onto a fresh Ubuntu virtual machine but have been running into issues. I am following the quick install (as well as the ubuntu specific...
``` [ 54%] Building CXX object src/CMakeFiles/_espressopp.dir/interaction/Interaction.cpp.o cd /__w/espressopp/espressopp/build/src && /usr/lib64/ccache/g++ -DBOOST_ATOMIC_DYN_LINK -DBOOST_ATOMIC_NO_LIB -DBOOST_FILESYSTEM_DYN_LINK -DBOOST_FILESYSTEM_NO_LIB -DBOOST_MPI_DYN_LINK -DBOOST_MPI_NO_LIB -DBOOST_NUMPY_DYN_LINK -DBOOST_NUMPY_NO_LIB -DBOOST_PYTHON_DYN_LINK -DBOOST_PYTHON_NO_LIB -DBOOST_SERIALIZATION_DYN_LINK -DBOOST_SERIALIZATION_NO_LIB -DBOOST_SYSTEM_DYN_LINK -DBOOST_SYSTEM_NO_LIB -DGMX_DOUBLE=1 -DHAS_GROMACS -DTMPI_USE_VISIBILITY -D_espressopp_EXPORTS -I/__w/espressopp/espressopp/src...
Finally, I found where is the problem and I am now doing validating runs. Then, it will come up with the later commits. Update: Now I get it run but...