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
102 lines
2.5 KiB
Makefile
102 lines
2.5 KiB
Makefile
# Shared -*- makefile -*- for multiple architectures
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# # Detect settings from PYTHON package (if defined)
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# sinclude ../../src/Makefile.package.settings
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# ifeq ($(python_SYSINC),)
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# COLVARS_PYTHON_INCFLAGS =
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# else
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# COLVARS_PYTHON_INCFLAGS = -DCOLVARS_PYTHON $(python_SYSINC)
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# endif
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# Detect debug settings
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ifeq ($(COLVARS_DEBUG),)
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COLVARS_DEBUG_INCFLAGS =
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else
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COLVARS_DEBUG_INCFLAGS = -DCOLVARS_DEBUG
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endif
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COLVARS_INCFLAGS = -DCOLVARS_LAMMPS $(COLVARS_DEBUG_INCFLAGS) $(COLVARS_PYTHON_INCFLAGS) -I../../src
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.SUFFIXES:
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.SUFFIXES: .cpp .o
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COLVARS_SRCS = \
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colvaratoms.cpp \
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colvarbias_abf.cpp \
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colvarbias_abmd.cpp \
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colvarbias_alb.cpp \
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colvarbias.cpp \
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colvarbias_histogram.cpp \
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colvarbias_histogram_reweight_amd.cpp \
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colvarbias_meta.cpp \
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colvarbias_restraint.cpp \
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colvarbias_opes.cpp \
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colvarcomp_alchlambda.cpp \
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colvarcomp_angles.cpp \
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colvarcomp_apath.cpp \
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colvarcomp_coordnums.cpp \
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colvarcomp.cpp \
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colvarcomp_distances.cpp \
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colvarcomp_gpath.cpp \
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colvarcomp_neuralnetwork.cpp \
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colvarcomp_torchann.cpp \
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colvarcomp_combination.cpp \
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colvarcomp_protein.cpp \
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colvarcomp_rotations.cpp \
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colvarcomp_volmaps.cpp \
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colvar.cpp \
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colvardeps.cpp \
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colvargrid.cpp \
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colvarmodule.cpp \
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colvarparams.cpp \
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colvarparse.cpp \
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colvarproxy.cpp \
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colvarproxy_io.cpp \
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colvarproxy_replicas.cpp \
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colvarproxy_system.cpp \
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colvarproxy_tcl.cpp \
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colvarproxy_volmaps.cpp \
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colvarscript.cpp \
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colvarscript_commands.cpp \
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colvarscript_commands_bias.cpp \
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colvarscript_commands_colvar.cpp \
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colvars_memstream.cpp \
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colvartypes.cpp \
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colvarvalue.cpp \
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colvar_neuralnetworkcompute.cpp
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# Allow to selectively turn off Lepton
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ifeq ($(COLVARS_LEPTON),no)
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LEPTON_INCFLAGS =
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else
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LEPTON_DIR = ../lepton
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include $(LEPTON_DIR)/Settings.mk
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LEPTON_INCFLAGS = $(LEPTON_INC) $(LEPTON_DEF)
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endif
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COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o)
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%.o: %.cpp
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$(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) $(LEPTON_INCFLAGS) -c -o $@ $<
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$(COLVARS_LIB): Makefile.deps $(COLVARS_OBJS)
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$(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS)
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Makefile.deps: $(COLVARS_SRCS)
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@echo > $@
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@for src in $^ ; do \
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obj=`basename $$src .cpp`.o ; \
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$(CXX) $(CXXFLAGS) -MM $(COLVARS_INCFLAGS) $(LEPTON_INCFLAGS) \
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-MT '$$(COLVARS_OBJ_DIR)'$$obj $$src >> $@ ; \
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done
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include Makefile.deps
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