Skip to content

Latest commit

 

History

History
147 lines (114 loc) · 3.58 KB

README.md

File metadata and controls

147 lines (114 loc) · 3.58 KB
Raw

Test Spglib with googletest

Requirements

  • CMake >= 3.11
  • (Googletest is automatically prepared with FetchContent)

How to run tests

For CMake>=3.14

cd test
cmake -S . -B build -DUSE_SANITIZER="Address" -DCMAKE_BUILD_TYPE="Debug"
cmake --build build
# With multi cores
# cmake --build build -j 32

cd build
ctest
# ctest -V

For older CMake<3.14

cd test
mkdir build && cd build
cmake -DUSE_SANITIZER="Address" -DCMAKE_BUILD_TYPE="Debug" ..
cmake --build .
ctest

How to run single test

Example to run test_symmetry_search.test_spg_get_symmetry

# at test/build
./test_symmetry_search --gtest_filter=test_spg_get_symmetry

How to add new test file

  1. Create test/<your_test_suite_name>.cpp
  2. Append <your_test_suite_name> at the bottom loops in test/CMakeLists.txt

How to add test

test/<your_test_suite_name>.cpp

#include <gtest/gtest.h>

extern "C" {
  #include "spglib.h"
}

TEST(<your_test_suite_name>, <test_name>) {
    // ASSERT_EQ(a, b)
    // ASSERT_NE(a, b)
    // ASSERT_TRUE(a)
}

Utility functions for preparing structures

When you find a doubtful cell with Python API, the following python snippets will be useful to prepare a test case for Python testing and C testing.

def print_python_cell(cell):
    if len(cell) == 3:
        lattice, positions, numbers = cell
        magmoms = None
    elif len(cell) == 4:
        lattice, positions, numbers, magmoms = cell

    contents = []

    # lattice
    contents.append("lattice = np.array([")
    for i in range(3):
        contents.append(f"    [{lattice[i][0]:.8f}, {lattice[i][1]:.8f}, {lattice[i][2]:.8f}],")
    contents.append("])")

    # positions
    contents.append("positions = np.array([")
    for i in range(len(positions)):
        contents.append(
            f"    [{positions[i][0]:.8f}, {positions[i][1]:.8f}, {positions[i][2]:.8f}],"
        )
    contents.append("])")

    # numbers
    contents.append("numbers = np.array([" + ", ".join(map(str, numbers)) + "])")

    # magmoms
    if magmoms:
        contents.append("magmoms = np.array([")
        for i in range(len(positions)):
            contents.append(f"    [{magmoms[i][0]:.8f}, {magmoms[i][1]:.8f}, {magmoms[i][2]:.8f}],")
        contents.append("])")

    print("\n".join(contents))
def print_cpp_cell(cell):
    if len(cell) == 3:
        lattice, positions, numbers = cell
        magmoms = None
    elif len(cell) == 4:
        lattice, positions, numbers, magmoms = cell

    contents = []

    # lattice
    lattice_col = lattice.T
    contents.append("double lattice[3][3] = {")
    for i in range(3):
        contents.append(
            f"    {{ {lattice_col[i][0]:.8f}, {lattice_col[i][1]:.8f}, {lattice_col[i][2]:.8f} }},"
        )
    contents.append("};")

    # positions
    contents.append("double positions[][3] = {")
    for i in range(len(positions)):
        contents.append(
            f"    {{ {positions[i][0]:.8f}, {positions[i][1]:.8f}, {positions[i][2]:.8f} }},"
        )
    contents.append("};")

    # numbers
    contents.append("int types[] = {" + ", ".join(map(str, numbers)) + "};")

    # magmoms
    if magmoms:
        contents.append("double spins[] = {")
        for i in range(len(positions)):
            contents.append(f"    {magmoms[i][0]:.8f}, {magmoms[i][1]:.8f}, {magmoms[i][2]:.8f},")
        contents.append("};")

    contents.append(f"int num_atom = {len(positions)};")

    print("\n".join(contents))

Resources