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https://github.com/TREX-CoE/Sherman-Morrison.git
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Merge pull request #10 from fmgjcoppens/restructure
Restructuring of file tree
This commit is contained in:
commit
ba0c0c3213
6
.gitignore
vendored
6
.gitignore
vendored
@ -1,11 +1,7 @@
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*.o
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*.mod
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.vscode
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cMaponiA3_test*
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fMaponiA3_test*
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QMCChem_dataset_test
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Slater*
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Updates*
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tests/test
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datasets/datasets.*
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bin/
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106
Makefile
106
Makefile
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# ARCH = -xCORE-AVX2
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## Used compilers
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## Compilers
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ARCH = -xCORE-AVX2
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H5CXX = h5c++
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CXX = icpc
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FC = ifort
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## Compiler flags & common obs & libs
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## Compiler flags
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H5CXXFLAGS = -O0 -g
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CXXFLAGS = -O0 -g -traceback
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FFLAGS = -O0 -g -traceback
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INCLUDE = -I $(INC_DIR)/
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DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o
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DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o
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FLIBS = -lstdc++
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OBJS = SM_MaponiA3.o
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## Deps & objs for C++ cMaponiA3_test_3x3_3
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cMaponiA3_test_3x3_3OBJ = cMaponiA3_test_3x3_3.o
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fMaponiA3_test_3x3_3OBJ = SM_MaponiA3_mod.o fMaponiA3_test_3x3_3.o
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fMaponiA3_test_4x4_2OBJ = Helpers_mod.o SM_MaponiA3_mod.o fMaponiA3_test_4x4_2.o
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QMCChem_dataset_testOBJ = Helpers_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
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## Default build target: build everything
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all: cMaponiA3_test_3x3_3 fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 QMCChem_dataset_test tests/test
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## Compile recipes for C++
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%.o: %.cpp
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$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
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## Compile recepies for Fortran
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%.o: %.f90
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$(FC) $(ARCH) $(FFLAGS) -c -o $@ $<
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## Explicit recipe to trigger rebuild and relinking when headerfile is changed
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SM_MaponiA3.o: SM_MaponiA3.cpp Helpers.hpp
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$(CXX) $(ARCH) $(CXXFLAGS) -fPIC -c -o $@ $<
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SRC_DIR := src
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TST_DIR := tests
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INC_DIR := include
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OBJ_DIR := build
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BIN_DIR := bin
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EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
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$(BIN_DIR)/test_h5 \
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$(BIN_DIR)/fMaponiA3_test_3x3_3 \
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$(BIN_DIR)/fMaponiA3_test_4x4_2 \
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$(BIN_DIR)/QMCChem_dataset_test
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## Build tagets
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.PHONY: all clean distclean
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all: $(EXEC)
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clean:
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@rm -vf *.o *.mod
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@rm -vrf $(OBJ_DIR)
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distclean: clean
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@rm -vf cMaponiA3_test_3x3_3 \
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fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 \
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QMCChem_dataset_test \
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Slater* Updates.dat \
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tests/test
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@rm -vrf $(BIN_DIR) \
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Slater* Updates.dat
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## Linking the C++ example program
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cMaponiA3_test_3x3_3: $(cMaponiA3_test_3x3_3OBJ) $(OBJS)
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$(CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
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#### COMPILING
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$(BIN_DIR) $(OBJ_DIR):
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mkdir -p $@
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## Linking Fortran example program calling the C++ function
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fMaponiA3_test_3x3_3: $(fMaponiA3_test_3x3_3OBJ) $(OBJS)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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### IMPLICIT BUILD RULES
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## C++ objects
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$(OBJ_DIR)/%.o: $(TST_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR)
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$(CXX) $(CXXFLAGS) $(ARCH) $(INCLUDE) -c -o $@ $<
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fMaponiA3_test_4x4_2: $(fMaponiA3_test_4x4_2OBJ) $(OBJS)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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## HDF5/C++ objects
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$(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
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$(H5CXX) $(H5CXXFLAGS) $(INCLUDE) -c -o $@ $<
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QMCChem_dataset_test: $(QMCChem_dataset_testOBJ) $(OBJS)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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## Fortran modules
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$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
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$(FC) $(FFLAGS) $(ARCH) -module $(OBJ_DIR)/ -c -o $@ $<
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tests/test: tests/test.cpp SM_MaponiA3.o
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$(H5CXX) $(ARCH) $(H5CXXFLAGS) -o $@ $^
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## Fortran objects
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$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
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$(FC) $(FFLAGS) $(ARCH) -I $(OBJ_DIR)/ -c -o $@ $<
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### EXPLICIT BUILD RULES
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## special compiler flag -fPIC otherwise h5c++ builds fail
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$(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/* | $(OBJ_DIR)
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$(CXX) $(CXXFLAGS) -fPIC $(ARCH) $(INCLUDE) -c -o $@ $<
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#### LINKING
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$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
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$(CXX) -o $@ $^
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$(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
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$(H5CXX) -o $@ $^
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$(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR)
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$(FC) $(FLIBS) -o $@ $^
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$(BIN_DIR)/fMaponiA3_test_4x4_2: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_4x4_2.o | $(BIN_DIR)
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$(FC) $(FLIBS) -o $@ $^
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$(BIN_DIR)/QMCChem_dataset_test: $(DEPS_F) $(OBJ_DIR)/QMCChem_dataset_test.o | $(BIN_DIR)
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$(FC) $(FLIBS) -o $@ $^
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@ -1 +0,0 @@
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icpc -c worker.cpp && ifort -c main.f90 && ifort -lstdc++ worker.o main.o -o test
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23
mwe/main.cpp
23
mwe/main.cpp
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#include <iostream>
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int main()
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{
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typedef int (*to2D)[3]; //pint2 is a pointer to an array of 2 ints
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int linArray[9] = {0,1,2,3,4,5,6,7,8};
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to2D dArray = (to2D)linArray;
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std::cout << dArray[0][0] << std::endl;
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std::cout << dArray[0][1] << std::endl;
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std::cout << dArray[0][2] << std::endl;
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std::cout << dArray[1][0] << std::endl;
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std::cout << dArray[1][1] << std::endl;
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std::cout << dArray[1][2] << std::endl;
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std::cout << dArray[2][0] << std::endl;
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std::cout << dArray[2][1] << std::endl;
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std::cout << dArray[2][2] << std::endl;
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return 0;
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}
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12
mwe/main.f90
12
mwe/main.f90
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program test
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use iso_c_binding
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implicit none
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interface
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subroutine hello() bind(C, name="worker")
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end subroutine
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end interface
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call hello()
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end program test
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#include "worker.h"
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void worker()
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{
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std::cout << "Hello, World!" << std::endl;
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}
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#include <iostream>
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extern "C"
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{
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void worker();
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}
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#include "hdf5/serial/hdf5.h"
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#include "H5Cpp.h"
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#include "../SM_MaponiA3.hpp"
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#include "../Helpers.hpp"
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#include "SM_MaponiA3.hpp"
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#include "Helpers.hpp"
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using namespace H5;
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#define DEBUG 1
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//#define DEBUG 0
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const H5std_string FILE_NAME( "datasets.small.hdf5" );
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const H5std_string FILE_NAME( "datasets.hdf5" );
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void read_int(H5File file, std::string key, unsigned int * data) {
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DataSet ds = file.openDataSet(key);
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with h5py.File('datasets.hdf5', 'w') as f:
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with open('datasets.short.dat', 'r') as rf:
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with open('datasets.dat', 'r') as rf:
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while(1):
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line = rl(rf)
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if not line or not line.startswith('#START_PACKET'):
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