Merge pull request #11 from fmgjcoppens/tests

Added environment variables source script. Added test script that loo…
This commit is contained in:
François Coppens 2021-02-28 09:33:39 +01:00 committed by GitHub
commit 133558d98f
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5 changed files with 145 additions and 4 deletions

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@ -21,7 +21,8 @@ OBJ_DIR := build
BIN_DIR := bin
EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \
$(BIN_DIR)/test_h5 \
$(BIN_DIR)/test_internal_h5 \
$(BIN_DIR)/test_external_h5 \
$(BIN_DIR)/fMaponiA3_test_3x3_3 \
$(BIN_DIR)/fMaponiA3_test_4x4_2 \
$(BIN_DIR)/QMCChem_dataset_test
@ -71,7 +72,9 @@ $(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/* | $(OBJ_DIR)
$(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR)
$(CXX) -o $@ $^
$(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR)
$(BIN_DIR)/test_internal_h5: $(OBJ_DIR)/test_internal_h5.o $(DEPS_CXX) | $(BIN_DIR)
$(H5CXX) -o $@ $^
$(BIN_DIR)/test_external_h5: $(OBJ_DIR)/test_external_h5.o $(DEPS_CXX) | $(BIN_DIR)
$(H5CXX) -o $@ $^
$(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR)

22
runtests.sh Executable file
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@ -0,0 +1,22 @@
#!/usr/bin/env bash
start_cycle=$1
stop_cycle=$2
if [ "$#" -ne 2 ]
then
echo "usage: ./run-tests.sh <start cycle> <stop cycle>"
exit 1
fi
if [ ! -f "bin/test_external_h5" ]
then
make bin/test_external_h5
fi
cd datasets/
for ((cycle = start_cycle; cycle < stop_cycle+1; cycle++))
do
../bin/test_external_h5 $cycle
done

3
smvarsrc Normal file
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@ -0,0 +1,3 @@
#!/usr/bin/env bash
export PATH=$PWD/bin:$PATH

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@ -1,7 +1,7 @@
#include <iostream>
#include <string>
#include "hdf5/serial/hdf5.h"
#include "H5Cpp.h"
#include "hdf5/serial/H5Cpp.h"
#include "SM_MaponiA3.hpp"
#include "Helpers.hpp"
@ -87,7 +87,8 @@ int test_cycle(H5File file, int cycle) {
int main(int argc, char **argv) {
if (argc != 2) {
std::cerr << "usage: ./test <cycle>" << std::endl;
std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr << "usage: test_external_h5 <cycle>" << std::endl;
return 1;
}
int cycle = std::stoi(argv[1]);

112
tests/test_internal_h5.cpp Normal file
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@ -0,0 +1,112 @@
#include <iostream>
#include <string>
#include "hdf5/serial/hdf5.h"
#include "hdf5/serial/H5Cpp.h"
#include "SM_MaponiA3.hpp"
#include "Helpers.hpp"
using namespace H5;
//#define DEBUG
const H5std_string FILE_NAME( "datasets.hdf5" );
void read_int(H5File file, std::string key, unsigned int * data) {
DataSet ds = file.openDataSet(key);
ds.read(data, PredType::STD_U32LE);
ds.close();
}
void read_double(H5File file, std::string key, double * data) {
DataSet ds = file.openDataSet(key);
ds.read(data, PredType::IEEE_F64LE);
ds.close();
}
int test_cycle(H5File file, int cycle) {
/* Read the data */
std::string group = "cycle_" + std::to_string(cycle);
unsigned int dim, nupdates, col, i, j;
read_int(file, group + "/slater_matrix_dim", &dim);
read_int(file, group + "/nupdates", &nupdates);
double * slater_matrix = new double[dim*dim];
read_double(file, group + "/slater_matrix", slater_matrix);
double * slater_inverse = new double[dim*dim];
read_double(file, group + "/slater_inverse", slater_inverse);
slater_inverse = transpose(slater_inverse, dim);
unsigned int * col_update_index = new unsigned int[nupdates];
read_int(file, group + "/col_update_index", col_update_index);
double * updates = new double[nupdates*dim];
read_double(file, group + "/updates", updates);
/* Test */
#ifdef DEBUG
showMatrix(slater_matrix, dim, "OLD Slater");
#endif
#ifdef DEBUG
showMatrix(slater_inverse, dim, "OLD Inverse");
#endif
for (j = 0; j < nupdates; j++) {
for (i = 0; i < dim; i++) {
col = col_update_index[j];
slater_matrix[i*dim + (col - 1)] += updates[i + j*dim];
}
}
MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index);
#ifdef DEBUG
showMatrix(slater_matrix, dim, "NEW Slater");
#endif
#ifdef DEBUG
showMatrix(slater_inverse, dim, "NEW Inverse");
#endif
double * res = matMul(slater_matrix, slater_inverse, dim);
bool ok = is_identity(res, dim, 0.5e-4);
#ifdef DEBUG
showMatrix(res, dim, "Result");
#endif
delete [] res, updates, col_update_index,
slater_matrix, slater_inverse;
return ok;
}
int main(int argc, char **argv) {
if (argc != 3) {
std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr << "usage: test_internal_h5 <start cycle> <stop cycle>" << std::endl;
return 1;
}
int start_cycle = std::stoi(argv[1]);
int stop_cycle = std::stoi(argv[2]);
H5File file(FILE_NAME, H5F_ACC_RDONLY);
bool ok;
for (int cycle = start_cycle; cycle < stop_cycle+1; cycle++) {
ok = test_cycle(file, cycle);
if (ok) {
std::cerr << "ok -- cycle " << std::to_string(cycle)
<< std::endl;
}
else {
std::cerr << "failed -- cycle " << std::to_string(cycle)
<< std::endl;
}
}
return ok;
}