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Merge remote-tracking branch 'github/develop' into collected-small-fixes

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This commit is contained in:
Axel Kohlmeyer
2025-04-17 13:58:14 -04:00
parent a9fe42bea4 7ca493917a
commit 51aa87d4ce
20 changed files with 24934 additions and 112 deletions
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52
cmake/CMakeLists.txt
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@ -105,46 +105,33 @@ if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /Qrestrict")
endif()
if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
set(CMAKE_TUNE_DEFAULT "/QxCOMMON-AVX512")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /QxCOMMON-AVX512")
else()
set(CMAKE_TUNE_DEFAULT "/QxHost")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /QxHost")
endif()
else()
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
set(CMAKE_TUNE_DEFAULT "-xCOMMON-AVX512")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
else()
set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196")
endif()
endif()
endif()
# silence excessive warnings for new Intel Compilers
if(CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM")
set(CMAKE_TUNE_DEFAULT "-fp-model precise -Wno-tautological-constant-compare -Wno-unused-command-line-argument")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fp-model precise -Wno-tautological-constant-compare -Wno-unused-command-line-argument")
endif()
# silence excessive warnings for PGI/NVHPC compilers
if((CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "PGI"))
set(CMAKE_TUNE_DEFAULT "-Minform=severe")
endif()
# this hack is required to compile fmt lib with CrayClang version 15.0.2
# CrayClang is only directly recognized by version 3.28 and later
if(CMAKE_VERSION VERSION_LESS 3.28)
get_filename_component(_exe "${CMAKE_CXX_COMPILER}" NAME)
if((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (_exe STREQUAL "crayCC"))
set(CMAKE_TUNE_DEFAULT "-DFMT_STATIC_THOUSANDS_SEPARATOR")
endif()
else()
if(CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang")
set(CMAKE_TUNE_DEFAULT "-DFMT_STATIC_THOUSANDS_SEPARATOR")
endif()
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Minform=severe")
endif()
# silence nvcc warnings
if((PKG_KOKKOS) AND (Kokkos_ENABLE_CUDA) AND NOT (CMAKE_CXX_COMPILER_ID STREQUAL "Clang"))
set(CMAKE_TUNE_DEFAULT "${CMAKE_TUNE_DEFAULT}" "-Xcudafe --diag_suppress=unrecognized_pragma,--diag_suppress=128")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS}" "-Xcudafe --diag_suppress=unrecognized_pragma,--diag_suppress=128")
endif()
# we *require* C++11 without extensions but prefer C++17.
@ -450,6 +437,19 @@ if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0")
target_compile_definitions(lammps PRIVATE -DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
endif()
# this hack is required to compile fmt lib with CrayClang version 15.0.2
# CrayClang is only directly recognized by CMake version 3.28 and later
if(CMAKE_VERSION VERSION_LESS 3.28)
get_filename_component(_exe "${CMAKE_CXX_COMPILER}" NAME)
if((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (_exe STREQUAL "crayCC"))
target_compile_definitions(lammps PRIVATE -DFMT_STATIC_THOUSANDS_SEPARATOR)
endif()
else()
if(CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang")
target_compile_definitions(lammps PRIVATE -DFMT_STATIC_THOUSANDS_SEPARATOR)
endif()
endif()
# "hard" dependencies between packages resulting
# in an error instead of skipping over files
pkg_depends(ML-IAP ML-SNAP)
@ -507,13 +507,13 @@ if(BUILD_OMP)
if(CMAKE_VERSION VERSION_LESS 3.28)
get_filename_component(_exe "${CMAKE_CXX_COMPILER}" NAME)
if((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (_exe STREQUAL "crayCC"))
set(CMAKE_SHARED_LINKER_FLAGS_${BTYPE} "${CMAKE_SHARED_LINKER_FLAGS_${BTYPE}} -fopenmp")
set(CMAKE_STATIC_LINKER_FLAGS_${BTYPE} "${CMAKE_STATIC_LINKER_FLAGS_${BTYPE}} -fopenmp")
set(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} -fopenmp")
set(CMAKE_STATIC_LINKER_FLAGS "${CMAKE_STATIC_LINKER_FLAGS} -fopenmp")
endif()
else()
if(CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang")
set(CMAKE_SHARED_LINKER_FLAGS_${BTYPE} "${CMAKE_SHARED_LINKER_FLAGS_${BTYPE}} -fopenmp")
set(CMAKE_STATIC_LINKER_FLAGS_${BTYPE} "${CMAKE_STATIC_LINKER_FLAGS_${BTYPE}} -fopenmp")
set(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} -fopenmp")
set(CMAKE_STATIC_LINKER_FLAGS "${CMAKE_STATIC_LINKER_FLAGS} -fopenmp")
endif()
endif()
endif()
@ -628,10 +628,6 @@ if(WITH_SWIG)
add_subdirectory(${LAMMPS_SWIG_DIR} swig)
endif()
set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler and machine specific optimization flags (compilation only)")
separate_arguments(CMAKE_TUNE_FLAGS)
target_compile_options(lammps PRIVATE ${CMAKE_TUNE_FLAGS})
target_compile_options(lmp PRIVATE ${CMAKE_TUNE_FLAGS})
########################################################################
# Basic system tests (standard libraries, headers, functions, types) #
########################################################################

4
cmake/Modules/Packages/COLVARS.cmake
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@ -14,10 +14,6 @@ endif()
add_library(colvars STATIC ${COLVARS_SOURCES})
target_compile_definitions(colvars PRIVATE -DCOLVARS_LAMMPS)
separate_arguments(CMAKE_TUNE_FLAGS)
foreach(_FLAG ${CMAKE_TUNE_FLAGS})
target_compile_options(colvars PRIVATE ${_FLAG})
endforeach()
set_target_properties(colvars PROPERTIES OUTPUT_NAME lammps_colvars${LAMMPS_MACHINE})
target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
# The line below is needed to locate math_eigen_impl.h

3
cmake/presets/kokkos-hip.cmake
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@ -9,8 +9,7 @@ set(Kokkos_ARCH_VEGA90A on CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS ON CACHE BOOL "" FORCE)
set(BUILD_OMP ON CACHE BOOL "" FORCE)
set(CMAKE_CXX_COMPILER hipcc CACHE STRING "" FORCE)
set(CMAKE_TUNE_FLAGS "-munsafe-fp-atomics" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -munsafe-fp-atomics" CACHE STRING "" FORCE)
# If KSPACE is also enabled, use CUFFT for FFTs
set(FFT_KOKKOS "HIPFFT" CACHE STRING "" FORCE)

11
cmake/presets/kokkos-sycl-intel.cmake
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@ -21,9 +21,10 @@ set(CMAKE_C_COMPILER icx CACHE STRING "" FORCE)
set(CMAKE_Fortran_COMPILER "" CACHE STRING "" FORCE)
set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
set(CMAKE_CXX_STANDARD 17 CACHE STRING "" FORCE)
# Silence everything
set(CMAKE_CXX_FLAGS "-w" CACHE STRING "" FORCE)
# set(_intel_sycl_flags " -w -fsycl -flink-huge-device-code -fsycl-targets=spir64_gen "
set(_intel_sycl_flags " -w -fsycl -fsycl-device-code-split=per_kernel -fsycl-targets=spir64_gen "
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${_intel_sycl_flags}" CACHE STRING "" FORCE)
#set(CMAKE_EXE_LINKER_FLAGS "-fsycl -flink-huge-device-code -fsycl-targets=spir64_gen " CACHE STRING "" FORCE)
#set(CMAKE_TUNE_FLAGS "-O3 -fsycl -fsycl-device-code-split=per_kernel -fsycl-targets=spir64_gen" CACHE STRING "" FORCE)
set(CMAKE_EXE_LINKER_FLAGS "-fsycl -flink-huge-device-code " CACHE STRING "" FORCE)
set(CMAKE_TUNE_FLAGS "-O3 -fsycl -fsycl-device-code-split=per_kernel " CACHE STRING "" FORCE)
set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -fsycl -flink-huge-device-code " CACHE STRING "" FORCE)

6
cmake/presets/kokkos-sycl-nvidia.cmake
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@ -14,5 +14,7 @@ set(Kokkos_ENABLE_DEPRECATION_WARNINGS OFF CACHE BOOL "" FORCE)
set(CMAKE_CXX_COMPILER clang++ CACHE STRING "" FORCE)
set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
set(CMAKE_CXX_STANDARD 17 CACHE STRING "" FORCE)
set(CMAKE_SHARED_LINKER_FLAGS "-Xsycl-target-frontend -O3" CACHE STRING "" FORCE)
set(CMAKE_TUNE_FLAGS "-fgpu-inline-threshold=100000 -Xsycl-target-frontend -O3 -Xsycl-target-frontend -ffp-contract=on -Wno-unknown-cuda-version" CACHE STRING "" FORCE)
set(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} -Xsycl-target-frontend -O3 " CACHE STRING "" FORCE)
set(_intel_sycl_flags "-fgpu-inline-threshold=100000 -Xsycl-target-frontend -O3 -Xsycl-target-frontend -ffp-contract=on -Wno-unknown-cuda-version")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${_intel_sycl_flags}" CACHE STRING "" FORCE)

2
cmake/presets/mingw-cross.cmake
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@ -91,7 +91,7 @@ endif()
set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)
set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)
set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)
set(CMAKE_TUNE_FLAGS "-Wno-missing-include-dirs" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-missing-include-dirs" CACHE STRING "" FORCE)
set(CMAKE_EXE_LINKER_FLAGS "-Wl,--enable-stdcall-fixup,--as-needed,-lssp" CACHE STRING "" FORCE)
set(CMAKE_SHARED_LINKER_FLAGS "-Wl,--enable-stdcall-fixup,--as-needed,-lssp" CACHE STRING "" FORCE)
set(BUILD_TOOLS ON CACHE BOOL "" FORCE)

2
cmake/presets/windows-intel-llvm.cmake
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@ -5,4 +5,4 @@ set(CMAKE_C_COMPILER "icx" CACHE STRING "" FORCE)
set(CMAKE_Fortran_COMPILER "ifx" CACHE STRING "" FORCE)
set(INTEL_LRT_MODE "C++11" CACHE STRING "" FORCE)
unset(HAVE_OMP_H_INCLUDE CACHE)
set(CMAKE_TUNE_FLAGS -Wno-unused-command-line-argument)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-unused-command-line-argument" CACHE STRING "" FORCE)

10
doc/src/Build_basics.rst
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@ -212,11 +212,7 @@ LAMMPS.
You can tell CMake to look for a specific compiler with setting
CMake variables (listed below) during configuration. For a few
common choices, there are also presets in the ``cmake/presets``
folder. For convenience, there is a ``CMAKE_TUNE_FLAGS`` variable
that can be set to apply global compiler options (applied to
compilation only), to be used for adding compiler or host specific
optimization flags in addition to the "flags" variables listed
below. You may also specify the corresponding ``CMAKE_*_FLAGS``
folder. You may also specify the corresponding ``CMAKE_*_FLAGS``
variables individually, if you want to experiment with alternate
optimization flags. You should specify all 3 compilers, so that
the (few) LAMMPS source files written in C or Fortran are built
@ -266,10 +262,6 @@ LAMMPS.
``-C ../cmake/presets/pgi.cmake`` will switch the compiler to the PGI compilers,
and ``-C ../cmake/presets/nvhpc.cmake`` will switch to the NVHPC compilers.
Furthermore, you can set ``CMAKE_TUNE_FLAGS`` to specifically add
compiler flags to tune for optimal performance on given hosts.
This variable is empty by default.
.. note::
When the cmake command completes, it prints a summary to the

38
doc/src/Build_settings.rst
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@ -18,7 +18,6 @@ explains how to do this for building both with CMake and make.
* `Memory allocation alignment`_
* `Workaround for long long integers`_
* `Exception handling when using LAMMPS as a library`_ to capture errors
* `Trigger selected floating-point exceptions`_
----------
@ -659,40 +658,3 @@ code has to be set up to *catch* exceptions thrown from within LAMMPS.
throw an exception and thus other MPI ranks may get stuck waiting for
messages from the ones with errors.
----------
.. _trap_fpe:
Trigger selected floating-point exceptions
------------------------------------------
Many kinds of CPUs have the capability to detect when a calculation
results in an invalid math operation, like a division by zero or calling
the square root with a negative argument. The default behavior on
most operating systems is to continue and have values for ``NaN`` (= not
a number) or ``Inf`` (= infinity). This allows software to detect and
recover from such conditions. This behavior can be changed, however,
often through use of compiler flags. On Linux systems (or more general
on systems using the GNU C library), these so-called floating-point traps
can also be selectively enabled through library calls. LAMMPS supports
that by setting the ``-DLAMMPS_TRAP_FPE`` pre-processor define. As it is
done in the ``main()`` function, this applies only to the standalone
executable, not the library.
.. tabs::
.. tab:: CMake build
.. code-block:: bash
-D CMAKE_TUNE_FLAGS=-DLAMMPS_TRAP_FPE
.. tab:: Traditional make
.. code-block:: make
LMP_INC = -DLAMMPS_TRAP_FPE <other LMP_INC settings>
After compilation with this flag set, the LAMMPS executable will stop
and produce a core dump when a division by zero, overflow, illegal math
function argument or other invalid floating point operation is encountered.

4
doc/src/Howto_cmake.rst
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@ -285,7 +285,7 @@ when used before the CMake directory, there may be a space between the
can have boolean values (on/off, yes/no, or 1/0 are all valid) or are
strings representing a choice, or a path, or are free format. If the
string would contain whitespace, it must be put in quotes, for example
``-D CMAKE_TUNE_FLAGS="-ftree-vectorize -ffast-math"``.
``-D CMAKE_CXX_FLAGS="-O3 -Wall -ftree-vectorize -ffast-math"``.
CMake variables fall into two categories: 1) common CMake variables that
are used by default for any CMake configuration setup and 2) project
@ -341,8 +341,6 @@ Some common LAMMPS specific variables
- compile some additional executables from the ``tools`` folder (default: ``off``)
* - ``BUILD_DOC``
- include building the HTML format documentation for packaging/installing (default: ``off``)
* - ``CMAKE_TUNE_FLAGS``
- common compiler flags, for optimization or instrumentation (default:)
* - ``LAMMPS_MACHINE``
- when set to ``name`` the LAMMPS executable and library will be called ``lmp_name`` and ``liblammps_name.a``
* - ``FFT``

12
src/info.cpp
View File

@ -34,6 +34,7 @@
#include "group.h"
#include "improper.h"
#include "input.h"
#include "json.h"
#include "lmpfftsettings.h"
#include "modify.h"
#include "neighbor.h"
@ -291,6 +292,7 @@ void Info::command(int narg, char **arg)
utils::print(out,"\nCompiler: {} with {}\nC++ standard: {}\n",
platform::compiler_info(),platform::openmp_standard(),platform::cxx_standard());
fputs(get_fmt_info().c_str(), out);
fputs(get_json_info().c_str(), out);
fputs("\nActive compile time flags:\n\n",out);
if (has_gzip_support()) fputs("-DLAMMPS_GZIP\n",out);
@ -1320,6 +1322,16 @@ std::string Info::get_fmt_info()
/* ---------------------------------------------------------------------- */
std::string Info::get_json_info()
{
return fmt::format("Embedded JSON class version: {}.{}.{}\n",
NLOHMANN_JSON_VERSION_MAJOR,
NLOHMANN_JSON_VERSION_MINOR,
NLOHMANN_JSON_VERSION_PATCH);
}
/* ---------------------------------------------------------------------- */
void Info::get_memory_info(double *meminfo)
{
double bytes = 0;

1
src/info.h
View File

@ -50,6 +50,7 @@ class Info : public Command {
const std::string &);
static std::string get_fft_info();
static std::string get_fmt_info();
static std::string get_json_info();
static bool has_gpu_device();
static std::string get_gpu_device_info();
static std::string get_accelerator_info(const std::string &pkg = "");

25
src/json.h Normal file
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@ -0,0 +1,25 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef LMP_JSON_H
#define LMP_JSON_H
// wrapper around including the JSON parsing and writing class
// Do NOT include in any header file
#include "../third_party/nlohmann/json.hpp"
namespace LAMMPS_NS {
using json = ::nlohmann_lmp::json;
}
#endif

1
src/lammps.cpp
View File

@ -1456,6 +1456,7 @@ void LAMMPS::print_config(FILE *fp)
platform::compiler_info(),platform::openmp_standard(),
platform::cxx_standard());
fputs(Info::get_fmt_info().c_str(),fp);
fputs(Info::get_json_info().c_str(),fp);
int major,minor;
std::string infobuf = platform::mpi_info(major,minor);

22
src/main.cpp
View File

@ -17,14 +17,12 @@
#include "input.h"
#include "library.h"
#include "json.h"
#include <cstdlib>
#include <mpi.h>
#include <new>
#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
#include <fenv.h>
#endif
// import MolSSI Driver Interface library
#if defined(LMP_MDI)
#include <mdi.h>
@ -62,17 +60,6 @@ int main(int argc, char **argv)
if (MDI_MPI_get_world_comm(&lammps_comm)) MPI_Abort(MPI_COMM_WORLD, 1);
#endif
#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
// enable trapping selected floating point exceptions.
// this uses GNU extensions and is only tested on Linux
// therefore we make it depend on -D_GNU_SOURCE, too.
fesetenv(FE_NOMASK_ENV);
fedisableexcept(FE_ALL_EXCEPT);
feenableexcept(FE_DIVBYZERO);
feenableexcept(FE_INVALID);
feenableexcept(FE_OVERFLOW);
#endif
try {
auto lammps = new LAMMPS(argc, argv, lammps_comm);
lammps->input->file();
@ -90,6 +77,11 @@ int main(int argc, char **argv)
finalize();
MPI_Abort(MPI_COMM_WORLD, 1);
exit(1);
} catch (json::exception &je) {
fprintf(stderr, "\nJSON library error %d: %s\n", je.id, je.what());
finalize();
MPI_Abort(MPI_COMM_WORLD, 1);
exit(1);
} catch (std::bad_alloc &ae) {
fprintf(stderr, "C++ memory allocation failed: %s\n", ae.what());
finalize();

1
third_party/README vendored Normal file
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@ -0,0 +1 @@
This folder contains copies of third-party software

24766
third_party/nlohmann/json.hpp vendored Normal file
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File diff suppressed because it is too large Load Diff

4
unittest/CMakeLists.txt
View File

@ -33,10 +33,6 @@ mark_as_advanced(SKIP_DEATH_TESTS)
if(SKIP_DEATH_TESTS)
add_compile_definitions(LAMMPS_SKIP_DEATH_TESTS)
endif()
# import
foreach(_FLAG ${CMAKE_TUNE_FLAGS})
add_compile_options(${_FLAG})
endforeach()
# must repeat handling coverage for older CMake
if((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND ENABLE_COVERAGE)

4
unittest/utils/CMakeLists.txt
View File

@ -49,6 +49,10 @@ add_executable(test_fmtlib test_fmtlib.cpp)
target_link_libraries(test_fmtlib PRIVATE lammps GTest::GMockMain)
add_test(NAME FmtLib COMMAND test_fmtlib)
add_executable(test_json test_json.cpp)
target_link_libraries(test_json PRIVATE lammps GTest::GMockMain)
add_test(NAME JSON COMMAND test_json)
add_executable(test_math_eigen_impl test_math_eigen_impl.cpp)
target_include_directories(test_math_eigen_impl PRIVATE ${LAMMPS_SOURCE_DIR})
add_test(NAME MathEigen COMMAND test_math_eigen_impl 10 5)

78
unittest/utils/test_json.cpp Normal file
View File

@ -0,0 +1,78 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS Development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "lmptype.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <exception>
#include <string>
#include "json.h"
using namespace LAMMPS_NS;
using ::testing::Eq;
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
// this tests a subset of the JSON class that is most relevant to LAMMPS
TEST(JSON, namespace)
{
std::string expected = "nlohmann_lmp::json_abi";
expected += "_v" STRINGIFY(NLOHMANN_JSON_VERSION_MAJOR);
expected += "_" STRINGIFY(NLOHMANN_JSON_VERSION_MINOR);
expected += "_" STRINGIFY(NLOHMANN_JSON_VERSION_PATCH);
const std::string ns{STRINGIFY(NLOHMANN_JSON_NAMESPACE)};
ASSERT_THAT(expected, Eq(ns));
}
TEST(JSON, serialize_deserialize)
{
json j1;
j1["pi"] = 3.141;
j1["happy"] = true;
j1["name"] = "Niels";
j1["nothing"] = nullptr;
std::string expected = "{\"happy\":true,\"name\":\"Niels\",\"nothing\":null,\"pi\":3.141}";
std::string dumped = j1.dump();
ASSERT_THAT(expected, Eq(dumped));
json j2 = json::parse(expected);
ASSERT_TRUE(j1 == j2);
}
TEST(JSON, init_vs_incremental)
{
json j1;
j1["pi"] = 3.141;
j1["happy"] = true;
j1["name"] = "Niels";
j1["nothing"] = nullptr;
j1["answer"]["everything"] = 42;
j1["list"] = {1, 0, 2};
j1["object"] = {{"currency", "USD"}, {"value", 42.99}};
json j2 = {{"pi", 3.141},
{"happy", true},
{"name", "Niels"},
{"nothing", nullptr},
{"answer", {{"everything", 42}}},
{"list", {1, 0, 2}},
{"object", {{"currency", "USD"}, {"value", 42.99}}}};
ASSERT_TRUE(j1 == j2);
}