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Merge branch 'master' into reset-invalid-image-flags

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This commit is contained in:
Axel Kohlmeyer
2020-11-11 16:15:11 -05:00
parent fcd6074190 c0a101192e
commit a96cb43957
1902 changed files with 74950 additions and 66033 deletions
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1
unittest/CMakeLists.txt
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@ -7,6 +7,7 @@ add_subdirectory(c-library)
add_subdirectory(cplusplus)
add_subdirectory(fortran)
add_subdirectory(python)
add_subdirectory(tools)
add_subdirectory(force-styles)
find_package(ClangFormat 8.0)

20
unittest/README.md Normal file
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@ -0,0 +1,20 @@
Unit test collection
====================
This part of the LAMMPS distribution contains scripts and inputs to run
unit tests for different parts of the package. The tests are organized
into folders based on which part of the distribution they are testing.
* c-library: tests of the C-library interface
* commands: tests for simple LAMMPS input commands
* cplusplus: tests for using the LAMMPS library from C++
* force-styles: tests for styles that compute or modify forces
i.e pair, bond, angle, kspace styles and some fixes.
* formats: tests related to file formats: atom styles, dump styles
tokenizers potential file readers, dump styles
* fortran: tests for the LAMMPS Fortran 03 module
* python: tests for the LAMMPS Python module and python command
* testing: convenience and support functions for test tools
* tools: tests for tools form the tools folder
* utils: tests for utility functions, e.g. from the utils namespace

2
unittest/c-library/test_library_config.cpp
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@ -105,7 +105,7 @@ TEST_F(LibraryConfig, style_count)
EXPECT_GT(lammps_style_count(lmp, "dihedral"), 1);
EXPECT_GT(lammps_style_count(lmp, "improper"), 1);
EXPECT_GT(lammps_style_count(lmp, "pair"), 1);
EXPECT_GT(lammps_style_count(lmp, "kspace"), 1);
EXPECT_GE(lammps_style_count(lmp, "kspace"), 0);
EXPECT_GT(lammps_style_count(lmp, "compute"), 1);
EXPECT_GT(lammps_style_count(lmp, "fix"), 1);
EXPECT_GT(lammps_style_count(lmp, "region"), 1);

19
unittest/c-library/test_library_properties.cpp
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@ -198,6 +198,13 @@ TEST_F(LibraryProperties, setting)
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "ntypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nbondtypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nangletypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
@ -217,10 +224,22 @@ TEST_F(LibraryProperties, setting)
EXPECT_EQ(lammps_extract_setting(lmp, "nghost"), 518);
EXPECT_EQ(lammps_extract_setting(lmp, "nall"), 547);
EXPECT_EQ(lammps_extract_setting(lmp, "nmax"), 16384);
EXPECT_EQ(lammps_extract_setting(lmp, "ntypes"), 5);
EXPECT_EQ(lammps_extract_setting(lmp, "nbondtypes"), 5);
EXPECT_EQ(lammps_extract_setting(lmp, "nangletypes"), 4);
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 5);
EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 2);
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "radius_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "sphere_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "ellipsoid_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "omega_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "torque_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "angmom_flag"), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "change_box all triclinic");
lammps_command(lmp, "fix rmass all property/atom rmass ghost yes");

3
unittest/c-library/test_main.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -12,6 +12,7 @@
------------------------------------------------------------------------- */
#include "test_main.h"
#include "pointers.h"
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"

2
unittest/commands/test_kim_commands.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/commands/test_lattice_region.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/commands/test_reset_ids.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/commands/test_simple_commands.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/error_stats.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/test_angle_style.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/test_bond_style.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/test_config_reader.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/test_error_stats.cpp
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@ -26,7 +26,7 @@ TEST(ErrorStats, test)
std::stringstream out;
out << stats;
ASSERT_EQ(out.str(), "Average: 5.800e-01 StdDev: 7.305e-01 MaxErr: 2.000e+00 @ item: 3.0");
ASSERT_EQ(out.str(), "Average: 5.800e-01 StdDev: 7.305e-01 MaxErr: 2.000e+00 @ item: 3");
stats.reset();
ASSERT_EQ(stats.has_data(), false);

2
unittest/force-styles/test_fix_timestep.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

3
unittest/force-styles/test_main.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -14,6 +14,7 @@
#include "test_main.h"
#include "test_config.h"
#include "test_config_reader.h"
#include "pointers.h"
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"

2
unittest/force-styles/test_pair_style.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/yaml_writer.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

1061
unittest/formats/test_atom_styles.cpp
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File diff suppressed because it is too large Load Diff

2
unittest/formats/test_dump_atom.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_atom_gz.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_atom_zstd.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_cfg.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_cfg_gz.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_cfg_zstd.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_custom.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_custom_gz.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_custom_zstd.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_local_gz.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_local_zstd.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_xyz_gz.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_dump_xyz_zstd.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_eim_potential_file_reader.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_file_operations.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_pair_unit_convert.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/formats/test_potential_file_reader.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

12
unittest/python/CMakeLists.txt
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@ -1,3 +1,15 @@
# Test calling Python from LAMMPS (and importing the LAMMPS module
# inside those functions). This can do an "anonymous" import of symbols
# from the executable, so the shared library is not needed. The
# availability of the PYTHON package is tested for inside the tester.
set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR})
add_executable(test_python_package test_python_package.cpp)
target_link_libraries(test_python_package PRIVATE lammps GTest::GMock GTest::GTest)
target_compile_definitions(test_python_package PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
add_test(NAME PythonPackage COMMAND test_python_package WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(PythonPackage PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${CMAKE_CURRENT_BINARY_DIR}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}")
# we must have shared libraries enabled for testing the python module
if(NOT BUILD_SHARED_LIBS)
message(STATUS "Skipping Tests for the LAMMPS Python Module: must enable BUILD_SHARED_LIBS")

18
unittest/python/func.py Normal file
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@ -0,0 +1,18 @@
from __future__ import print_function
def square(val):
return val*val
def printnum():
print("2.25")
def printtxt():
print("sometext")
def getidxvar(lmpptr):
from lammps import lammps, LMP_VAR_EQUAL
lmp = lammps(ptr=lmpptr)
val = lmp.extract_variable("idx",None,LMP_VAR_EQUAL)
print(val)

146
unittest/python/test_python_package.cpp Normal file
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@ -0,0 +1,146 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
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 "atom.h"
#include "info.h"
#include "input.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <cmath>
#include <cstring>
#include <vector>
// location of '*.py' files required by tests
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
std::string INPUT_FOLDER = STRINGIFY(TEST_INPUT_FOLDER);
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::StrEq;
using ::testing::MatchesRegex;
class PythonPackageTest : public ::testing::Test {
protected:
LAMMPS *lmp;
Info *info;
void SetUp() override
{
const char *args[] = {"PythonPackageTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_NE(lmp, nullptr);
info = new Info(lmp);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units real");
lmp->input->one("dimension 3");
lmp->input->one("region box block -4 4 -4 4 -4 4");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 single 0.0 0.0 0.0 units box");
lmp->input->one("create_atoms 1 single 1.9 -1.9 1.9999 units box");
lmp->input->one("pair_style zero 2.0");
lmp->input->one("pair_coeff * *");
lmp->input->one("mass * 1.0");
lmp->input->one("variable input_dir index " + INPUT_FOLDER);
if (!verbose) ::testing::internal::GetCapturedStdout();
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
}
};
TEST_F(PythonPackageTest, python_invoke)
{
if (!info->has_style("command","python")) GTEST_SKIP();
// execute python function from file
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("python printnum file ${input_dir}/func.py");
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
lmp->input->one("python printnum invoke");
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
ASSERT_THAT(output, MatchesRegex("python.*2.25.*"));
// execute another python function from same file
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("python printtxt exists");
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
lmp->input->one("python printtxt invoke");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
ASSERT_THAT(output, MatchesRegex("python.*sometext.*"));
// execute python function that uses the LAMMPS python module
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("variable idx equal 2.25");
lmp->input->one("python getidxvar input 1 SELF format p exists");
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
lmp->input->one("python getidxvar invoke");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
ASSERT_THAT(output, MatchesRegex("python.*2.25.*"));
}
TEST_F(PythonPackageTest, python_variable)
{
if (!info->has_style("command","python")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("variable sq python square");
lmp->input->one("variable val index 1.5");
lmp->input->one("python square input 1 v_val return v_sq format ff file ${input_dir}/func.py");
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
lmp->input->one("print \"${sq}\"");
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
ASSERT_THAT(output, MatchesRegex("print.*2.25.*"));
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
std::vector<std::string> env = split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();
MPI_Finalize();
return rv;
}

20
unittest/tools/CMakeLists.txt Normal file
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@ -0,0 +1,20 @@
# we use python 3's subprocess module to run the tools and check the output
if(CMAKE_VERSION VERSION_LESS 3.12)
find_package(PythonInterp 3.5) # Deprecated since version 3.12
if(PYTHONINTERP_FOUND)
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
endif()
else()
find_package(Python3 COMPONENTS Interpreter)
endif()
if(Python_EXECUTABLE)
if(BUILD_LAMMPS_SHELL)
add_test(NAME LammpsShell
COMMAND ${Python_EXECUTABLE} -u ${CMAKE_CURRENT_SOURCE_DIR}/test_lammps_shell.py -v
WORKING_DIRECTORY ${CMAKE_BINARY_DIR})
endif()
else()
message(STATUS "Skipping Tests for LAMMPS tools: no suitable Python interpreter")
endif()

151
unittest/tools/test_lammps_shell.py Normal file
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@ -0,0 +1,151 @@
import os, re, subprocess, unittest
# enable test mode
os.putenv('LAMMPS_SHELL_TESTING','1')
shell_prompt_re = r"([^>]*LAMMPS Shell> ([a-z0-9_]+) *([a-z0-9_\.]+)?.*\n)+"
cmd_group_re = r"([^>]*LAMMPS Shell> ([a-z0-9_]+) +([a-z0-9]+) +([a-z0-9]+)? *([a-z/0-9]+)?.*\n)+"
#
class LammpsShell(unittest.TestCase):
def setUp(self):
self.proc = subprocess.Popen('./lammps-shell',
stdin=subprocess.PIPE, stdout=subprocess.PIPE)
def tearDown(self):
self.proc.kill()
def InputRunner(self,text):
"""Test tab expansions"""
try:
[outs,errs] = self.proc.communicate(input=text, timeout=10)
self.timeout = 0
except subprocess.TimeoutExpired:
self.proc.kill()
[outs,errs] = self.proc.communicate()
self.timeout = 1
return outs.decode('UTF-8')
def testExpandClearHistory(self):
"""Test expansion of a shell specific command"""
matches = re.findall(shell_prompt_re, self.InputRunner(b'clear_his\t\n'), re.MULTILINE)
if self.timeout:
self.fail("Timeout")
else:
self.assertEqual(matches[0][1],"clear_history")
def testExpandDimension(self):
"""Test expansion of a LAMMPS command"""
matches = re.findall(shell_prompt_re, self.InputRunner(b'dimens\t\n'), re.MULTILINE)
if self.timeout:
self.fail("Timeout")
else:
self.assertEqual(matches[0][1],"dimension")
def testExpandPairStyle(self):
"""Test expansion of a pair style"""
matches = re.findall(shell_prompt_re, self.InputRunner(b'pair_st\t zer\t\n'), re.MULTILINE)
if self.timeout:
self.fail("Timeout")
else:
self.assertEqual(matches[0][1],"pair_style")
self.assertEqual(matches[0][2],"zero")
def testExpandBondStyle(self):
"""Test expansion of a bond style"""
matches = re.findall(shell_prompt_re, self.InputRunner(b'bond_st\t zer\t\n'), re.MULTILINE)
if self.timeout:
self.fail("Timeout")
else:
self.assertEqual(matches[0][1],"bond_style")
self.assertEqual(matches[0][2],"zero")
def testExpandAngleStyle(self):
"""Test expansion of a angle style"""
matches = re.findall(shell_prompt_re, self.InputRunner(b'angle_st\t zer\t\n'), re.MULTILINE)
if self.timeout:
self.fail("Timeout")
else:
self.assertEqual(matches[0][1],"angle_style")
self.assertEqual(matches[0][2],"zero")
def testExpandDihedralStyle(self):
"""Test expansion of a dihedral style"""
matches = re.findall(shell_prompt_re, self.InputRunner(b'dihedral_st\t zer\t\n'), re.MULTILINE)
if self.timeout:
self.fail("Timeout")
else:
self.assertEqual(matches[0][1],"dihedral_style")
self.assertEqual(matches[0][2],"zero")
def testExpandImproperStyle(self):
"""Test expansion of a improper style"""
matches = re.findall(shell_prompt_re, self.InputRunner(b'improper_st\t zer\t\n'), re.MULTILINE)
if self.timeout:
self.fail("Timeout")
else:
self.assertEqual(matches[0][1],"improper_style")
self.assertEqual(matches[0][2],"zero")
def testExpandComputeGroup(self):
"""Test expansion of a group-ID and a compute command"""
matches = re.findall(cmd_group_re, self.InputRunner(b'compute test al\tcentro/at\t\n'), re.MULTILINE)
if self.timeout:
self.fail("Timeout")
else:
self.assertEqual(matches[0][1],"compute")
self.assertEqual(matches[0][2],"test")
self.assertEqual(matches[0][3],"all")
self.assertEqual(matches[0][4],"centro/atom")
def testExpandFixGroup(self):
"""Test expansion of a group-ID and a fix command"""
matches = re.findall(cmd_group_re, self.InputRunner(b'fix test al\tcontroll\t\n'), re.MULTILINE)
if self.timeout:
self.fail("Timeout")
else:
self.assertEqual(matches[0][1],"fix")
self.assertEqual(matches[0][2],"test")
self.assertEqual(matches[0][3],"all")
self.assertEqual(matches[0][4],"controller")
def testExpandSource(self):
"""Test expansion of a shell command and a file name"""
with open('.tmp.in.source', 'w') as out:
print('units real', file=out)
out.close()
matches = re.findall(shell_prompt_re, self.InputRunner(b'sour\t.tmp.in.sou\t\n'), re.MULTILINE)
os.remove('.tmp.in.source')
if self.timeout:
self.fail("Timeout")
else:
self.assertEqual(matches[0][1],"source")
self.assertEqual(matches[0][2],".tmp.in.source")
def testHistory(self):
"""Test history expansion"""
out = self.InputRunner(b'clear_history\nunits real\ndimension 2\n!!:p\n!-3:p\n!dim:p\n!uni:p\nprint !!:$\nprint !dim:1\n')
idx = 0
if self.timeout:
self.fail("Timeout")
else:
lines = out.splitlines()
for line in lines:
if line.startswith('LAMMPS Shell>'): break
idx += 1
self.assertEqual(lines[idx+4],"dimension 2")
self.assertEqual(lines[idx+6],"units real")
self.assertEqual(lines[idx+8],"dimension 2")
self.assertEqual(lines[idx+10],"units real")
self.assertEqual(lines[idx+12],"real")
self.assertEqual(lines[idx+14],"2")
###########################
if __name__ == "__main__":
unittest.main()

2
unittest/utils/test_fmtlib.cpp
View File

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/utils/test_mempool.cpp
View File

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/utils/test_tokenizer.cpp
View File

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

18
unittest/utils/test_utils.cpp
View File

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -12,6 +12,7 @@
------------------------------------------------------------------------- */
#include "lmptype.h"
#include "pointers.h"
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
@ -524,11 +525,26 @@ TEST(Utils, path_basename)
{
#if defined(_WIN32)
ASSERT_THAT(utils::path_basename("c:\\parent\\folder\\filename"), Eq("filename"));
ASSERT_THAT(utils::path_basename("folder\\"), Eq(""));
ASSERT_THAT(utils::path_basename("c:/parent/folder/filename"), Eq("filename"));
#else
ASSERT_THAT(utils::path_basename("/parent/folder/filename"), Eq("filename"));
ASSERT_THAT(utils::path_basename("/parent/folder/"), Eq(""));
#endif
}
TEST(Utils, path_dirname)
{
#if defined(_WIN32)
ASSERT_THAT(utils::path_dirname("c:/parent/folder/filename"), Eq("c:/parent/folder"));
ASSERT_THAT(utils::path_dirname("c:\\parent\\folder\\filename"), Eq("c:\\parent\\folder"));
ASSERT_THAT(utils::path_dirname("c:filename"), Eq("."));
#else
ASSERT_THAT(utils::path_dirname("/parent/folder/filename"), Eq("/parent/folder"));
#endif
ASSERT_THAT(utils::path_dirname("filename"), Eq("."));
}
TEST(Utils, getsyserror)
{
#if defined(__linux__)