cba479bf6e
The following is a list of pull requests relevant to LAMMPS in the Colvars repository since 2024-08-06: - 752 New tool poisson_integrator_conv https://github.com/Colvars/colvars/pull/752 (@jhenin) - 733 Custom grids for all biases https://github.com/Colvars/colvars/pull/733 (@giacomofiorin, @jhenin) - 776 Avoid error in acos and asin with fast-math https://github.com/Colvars/colvars/pull/776 (@jhenin) - 773 fix: fix the clang build test failure of OPES https://github.com/Colvars/colvars/pull/773 (@HanatoK) - 768 fix: clamp the input values of asin and acos in case of fast math on aarch64 https://github.com/Colvars/colvars/pull/768 (@HanatoK) - 761 Add debug code for the Jacobi failure https://github.com/Colvars/colvars/pull/761 (@HanatoK) - 759 min_image fix; Saves long runs from crashes; https://github.com/Colvars/colvars/pull/759 (@PolyachenkoYA) - 757 Fix MSVC OpenMP issue https://github.com/Colvars/colvars/pull/757 (@HanatoK) - 755 Fix indentation of 'Init CVC' message in standard output https://github.com/Colvars/colvars/pull/755 (@jhenin) - 750 Optimize and simplify the calculation of dihedral gradients https://github.com/Colvars/colvars/pull/750 (@HanatoK) - 749 Add references to new Colvars paper https://github.com/Colvars/colvars/pull/749 (@jhenin, @giacomofiorin) - 740 Report the specific C++ standard at init time, stop warning about C++97/03 https://github.com/Colvars/colvars/pull/740 (@giacomofiorin) - 731 Improve detection of hard/mathematical boundaries https://github.com/Colvars/colvars/pull/731 (@giacomofiorin) - 729 Optimize the fit gradients https://github.com/Colvars/colvars/pull/729 (@HanatoK, @jhenin) - 728 Fix undefined behavior when getting the current working directory from std::filesystem https://github.com/Colvars/colvars/pull/728 (@giacomofiorin) - 727 Add patchversion scripting command https://github.com/Colvars/colvars/pull/727 (@giacomofiorin) - 724 Fix gradients and metric functions of distanceDir https://github.com/Colvars/colvars/pull/724 (@giacomofiorin) - 715 Add missing rotation in orientation component https://github.com/Colvars/colvars/pull/715 (@giacomofiorin) - 713 fix: try to solve #87 for non-scala components https://github.com/Colvars/colvars/pull/713 (@HanatoK) - 709 Implementation of OPES in Colvars https://github.com/Colvars/colvars/pull/709 (@HanatoK, @giacomofiorin, @jhenin) - 706 BUGFIX for Segmentation fault in colvarbias_meta::calc_energy() with useGrids off https://github.com/Colvars/colvars/pull/706 (@alphataubio) - 570 enable use of CVs defined by PyTorch neural network models https://github.com/Colvars/colvars/pull/570 (@zwpku, @giacomofiorin, @HanatoK, @jhenin) Authors: @alphataubio, @EzryStIago, @giacomofiorin, @HanatoK, @jhenin, @PolyachenkoYA, @zwpku
43 lines
1.4 KiB
CMake
43 lines
1.4 KiB
CMake
set(COLVARS_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars)
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file(GLOB COLVARS_SOURCES CONFIGURE_DEPENDS ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
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option(COLVARS_DEBUG "Enable debugging messages for Colvars (quite verbose)" OFF)
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option(COLVARS_LEPTON "Use the Lepton library for custom expressions" ON)
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if(COLVARS_LEPTON)
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if(NOT LEPTON_SOURCE_DIR)
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include(Packages/LEPTON)
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endif()
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endif()
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add_library(colvars STATIC ${COLVARS_SOURCES})
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target_compile_definitions(colvars PRIVATE -DCOLVARS_LAMMPS)
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set_target_properties(colvars PROPERTIES OUTPUT_NAME lammps_colvars${LAMMPS_MACHINE})
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target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
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# The line below is needed to locate math_eigen_impl.h
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target_include_directories(colvars PRIVATE ${LAMMPS_SOURCE_DIR})
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target_link_libraries(lammps PRIVATE colvars)
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if(BUILD_OMP)
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# Enable OpenMP for Colvars as well
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target_compile_options(colvars PRIVATE ${OpenMP_CXX_FLAGS})
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target_link_libraries(colvars PRIVATE OpenMP::OpenMP_CXX)
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endif()
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if(BUILD_MPI)
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target_compile_definitions(colvars PUBLIC -DCOLVARS_MPI)
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target_link_libraries(colvars PUBLIC MPI::MPI_CXX)
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endif()
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if(COLVARS_DEBUG)
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# Need to export the define publicly to be valid in interface code
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target_compile_definitions(colvars PUBLIC -DCOLVARS_DEBUG)
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endif()
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if(COLVARS_LEPTON)
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target_compile_definitions(colvars PRIVATE -DLEPTON)
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target_link_libraries(colvars PUBLIC lepton)
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endif()
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