370 lines
10 KiB
C++
370 lines
10 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS Development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "atom.h"
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#include "info.h"
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#include "input.h"
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#include "library.h"
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#include "variable.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include <cmath>
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#include <cstring>
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#include <functional>
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#include <vector>
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#include "../testing/core.h"
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#include "../testing/systems/melt.h"
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#if defined(TEST_HAVE_PYTHON_DEVELOPMENT)
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#include <Python.h>
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#endif
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// location of '*.py' files required by tests
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#define STRINGIFY(val) XSTR(val)
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#define XSTR(val) #val
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std::string INPUT_FOLDER = STRINGIFY(TEST_INPUT_FOLDER);
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const char *LOREM_IPSUM =
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"Lorem ipsum dolor sit amet, consectetur adipiscing elit. Praesent metus.";
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bool verbose = false;
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using LAMMPS_NS::utils::split_words;
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namespace LAMMPS_NS {
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using ::testing::ContainsRegex;
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using ::testing::Eq;
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using ::testing::HasSubstr;
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using ::testing::StrEq;
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class PythonPackageTest : public LAMMPSTest {
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protected:
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void InitSystem() override
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{
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if (!Info::has_package("PYTHON")) GTEST_SKIP();
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HIDE_OUTPUT([&] {
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command("units real");
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command("dimension 3");
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command("region box block -4 4 -4 4 -4 4");
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command("create_box 1 box");
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command("create_atoms 1 single 0.0 0.0 0.0 units box");
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command("create_atoms 1 single 1.9 -1.9 1.9999 units box");
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command("pair_style zero 2.0");
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command("pair_coeff * *");
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command("mass * 1.0");
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command("variable input_dir index " + INPUT_FOLDER);
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});
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}
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};
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class FixPythonInvokeTest : public MeltTest {
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protected:
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void InitSystem() override
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{
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if (!Info::has_package("PYTHON")) GTEST_SKIP();
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MeltTest::InitSystem();
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}
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};
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TEST_F(PythonPackageTest, InvokeFunctionFromFile)
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{
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// execute python function from file
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HIDE_OUTPUT([&] {
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command("python printnum file ${input_dir}/func.py");
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});
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auto output = CAPTURE_OUTPUT([&]() {
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command("python printnum invoke");
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});
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ASSERT_THAT(output, HasSubstr("2.25"));
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}
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#if defined(TEST_HAVE_PYTHON_DEVELOPMENT)
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TEST_F(PythonPackageTest, InvokeInitialized)
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{
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// execute python function from file
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HIDE_OUTPUT([&] {
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command("python printnum file ${input_dir}/func.py");
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});
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ASSERT_TRUE(Py_IsInitialized());
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HIDE_OUTPUT([&] {
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command("clear");
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});
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ASSERT_TRUE(Py_IsInitialized());
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lammps_python_finalize();
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ASSERT_FALSE(Py_IsInitialized());
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}
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#endif
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TEST_F(PythonPackageTest, InvokeFunctionPassInt)
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{
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// execute python function, passing integer as argument
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HIDE_OUTPUT([&] {
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command("variable sq python square");
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command("python square input 1 2 format ii return v_sq file ${input_dir}/func.py");
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command("python square invoke");
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});
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ASSERT_EQ(get_variable_value("sq"), 4.0);
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}
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TEST_F(PythonPackageTest, InvokeFunctionPassFloat)
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{
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// execute python function, passing float as argument
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HIDE_OUTPUT([&] {
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command("variable sq python square");
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command("python square input 1 2.5 format ff return v_sq file ${input_dir}/func.py");
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});
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ASSERT_EQ(get_variable_value("sq"), 6.25);
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}
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TEST_F(PythonPackageTest, InvokeFunctionPassString)
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{
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// execute python function, passing string as argument
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HIDE_OUTPUT([&] {
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command("variable val python bool_to_val");
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command(
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"python bool_to_val input 1 \"true\" format sf return v_val file ${input_dir}/func.py");
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});
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ASSERT_EQ(get_variable_value("val"), 1.0);
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}
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TEST_F(PythonPackageTest, InvokeFunctionPassStringVariable)
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{
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// execute python function, passing string variable as argument
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HIDE_OUTPUT([&] {
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command("variable val python bool_to_val");
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command(
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"python bool_to_val input 1 v_str format sf return v_val file ${input_dir}/func.py");
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});
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HIDE_OUTPUT([&] {
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command("variable str string \"true\"");
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});
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ASSERT_EQ(get_variable_value("val"), 1.0);
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HIDE_OUTPUT([&] {
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command("variable str string \"false\"");
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});
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ASSERT_EQ(get_variable_value("val"), 0.0);
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}
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TEST_F(PythonPackageTest, InvokeStringFunction)
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{
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// execute python function, passing string variable as argument
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HIDE_OUTPUT([&] {
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command("variable str python val_to_bool");
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command(
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"python val_to_bool input 1 v_val format is return v_str file ${input_dir}/func.py");
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});
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HIDE_OUTPUT([&] {
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command("variable val equal 0");
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});
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ASSERT_THAT(get_variable_string("str"), StrEq("False"));
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HIDE_OUTPUT([&] {
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command("variable val equal 1");
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});
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ASSERT_THAT(get_variable_string("str"), StrEq("True"));
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}
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TEST_F(PythonPackageTest, InvokeLongStringFunction)
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{
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// execute python function, passing string variable as argument
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HIDE_OUTPUT([&] {
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command("variable str python longstr");
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command("python longstr format s length 72 return v_str file ${input_dir}/func.py");
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});
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ASSERT_THAT(get_variable_string("str"), StrEq(LOREM_IPSUM));
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}
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TEST_F(PythonPackageTest, InvokeOtherFunctionFromFile)
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{
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// execute another python function from same file
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HIDE_OUTPUT([&] {
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command("python printnum file ${input_dir}/func.py");
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command("python printtxt exists");
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});
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auto output = CAPTURE_OUTPUT([&] {
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command("python printtxt invoke");
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});
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ASSERT_THAT(output, HasSubstr("sometext"));
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}
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TEST_F(PythonPackageTest, InvokeFunctionThatUsesLAMMPSModule)
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{
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// execute python function that uses the LAMMPS python module
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HIDE_OUTPUT([&] {
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command("python printnum file ${input_dir}/func.py");
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command("variable idx equal 2.25");
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command("python getidxvar input 1 SELF format p exists");
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});
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auto output = CAPTURE_OUTPUT([&] {
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command("python getidxvar invoke");
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});
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ASSERT_THAT(output, HasSubstr("2.25"));
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}
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TEST_F(PythonPackageTest, python_variable)
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{
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// define variable that evaluates a python function
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HIDE_OUTPUT([&] {
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command("variable sq python square");
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command("variable val index 1.5");
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command("python square input 1 v_val return v_sq format ff file ${input_dir}/func.py");
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});
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std::string output = CAPTURE_OUTPUT([&] {
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command("print \"${sq}\"");
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});
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ASSERT_THAT(output, ContainsRegex("print.*\n.*2.25.*"));
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}
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TEST_F(PythonPackageTest, InlineFunction)
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{
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// define variable that evaluates a python function
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HIDE_OUTPUT([&] {
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command("variable fact python factorial");
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command("python factorial input 1 v_n return v_fact format ii here \"\"\"\n"
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"def factorial(n):\n"
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" if n == 0 or n == 1: return 1\n"
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" return n*factorial(n-1)\n"
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"\"\"\"");
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});
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HIDE_OUTPUT([&] {
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command("variable n equal 1");
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});
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ASSERT_EQ(get_variable_value("fact"), 1.0);
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HIDE_OUTPUT([&] {
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command("variable n equal 2");
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});
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ASSERT_EQ(get_variable_value("fact"), 2.0);
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HIDE_OUTPUT([&] {
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command("variable n equal 3");
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});
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ASSERT_EQ(get_variable_value("fact"), 6.0);
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}
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TEST_F(PythonPackageTest, RunSource)
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{
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// execute python script from file
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auto output = CAPTURE_OUTPUT([&] {
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command("python source ${input_dir}/run.py");
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});
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ASSERT_THAT(output, HasSubstr(LOREM_IPSUM));
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}
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TEST_F(PythonPackageTest, RunSourceInline)
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{
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// execute inline python script
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auto output = CAPTURE_OUTPUT([&] {
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command("python source inline \"\"\"\n"
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"from __future__ import print_function\n"
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"print(2+2)\n"
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"\"\"\"");
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});
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ASSERT_THAT(output, HasSubstr("4"));
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}
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TEST_F(FixPythonInvokeTest, end_of_step)
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{
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HIDE_OUTPUT([&] {
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command("python end_of_step_callback here \"\"\"\n"
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"from __future__ import print_function\n"
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"def end_of_step_callback(ptr):\n"
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" print(\"PYTHON_END_OF_STEP\")\n"
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"\"\"\"");
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command("fix eos all python/invoke 10 end_of_step end_of_step_callback");
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});
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auto output = CAPTURE_OUTPUT([&] {
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command("run 50");
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});
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fprintf(stderr, "lines: %s\n", output.c_str());
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auto lines = utils::split_lines(output);
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int count = 0;
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for (auto &line : lines) {
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if (line == "PYTHON_END_OF_STEP") ++count;
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}
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ASSERT_EQ(count, 5);
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}
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TEST_F(FixPythonInvokeTest, post_force)
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{
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HIDE_OUTPUT([&] {
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command("python post_force_callback here \"\"\"\n"
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"from __future__ import print_function\n"
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"def post_force_callback(ptr, vflag):\n"
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" print(\"PYTHON_POST_FORCE\")\n"
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"\"\"\"");
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command("fix pf all python/invoke 10 post_force post_force_callback");
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});
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auto output = CAPTURE_OUTPUT([&] {
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command("run 50");
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});
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auto lines = utils::split_lines(output);
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int count = 0;
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for (auto &line : lines) {
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if (line == "PYTHON_POST_FORCE") ++count;
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}
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ASSERT_EQ(count, 5);
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}
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} // namespace LAMMPS_NS
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int main(int argc, char **argv)
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{
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MPI_Init(&argc, &argv);
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::testing::InitGoogleMock(&argc, argv);
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// handle arguments passed via environment variable
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if (const char *var = getenv("TEST_ARGS")) {
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auto env = split_words(var);
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for (auto arg : env) {
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if (arg == "-v") {
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verbose = true;
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}
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}
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}
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if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
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int rv = RUN_ALL_TESTS();
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MPI_Finalize();
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return rv;
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}
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