Add simple tests for dump cfg

unittest/formats/CMakeLists.txt

@@ -34,6 +34,11 @@ target_link_libraries(test_dump_custom PRIVATE lammps GTest::GMock GTest::GTest)
 add_test(NAME DumpCustom COMMAND test_dump_custom WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
 set_tests_properties(DumpCustom PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
 
+add_executable(test_dump_cfg test_dump_cfg.cpp)
+target_link_libraries(test_dump_cfg PRIVATE lammps GTest::GMock GTest::GTest)
+add_test(NAME DumpCfg COMMAND test_dump_cfg WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+set_tests_properties(DumpCfg PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
+
 if (BUILD_TOOLS)
     set_tests_properties(DumpAtom PROPERTIES ENVIRONMENT "BINARY2TXT_BINARY=$<TARGET_FILE:binary2txt>")
     set_tests_properties(DumpCustom PROPERTIES ENVIRONMENT "BINARY2TXT_BINARY=$<TARGET_FILE:binary2txt>")

unittest/formats/test_dump_cfg.cpp

@@ -0,0 +1,138 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://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 "gtest/gtest.h"
+#include "gmock/gmock.h"
+#include "fmt/format.h"
+#include "utils.h"
+#include "../testing/core.h"
+#include "../testing/systems/melt.h"
+#include "../testing/utils.h"
+
+using ::testing::Eq;
+
+class DumpCfgTest : public MeltTest {
+    std::string dump_style = "cfg";
+public:
+    void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options, int ntimesteps) {
+        if (!verbose) ::testing::internal::CaptureStdout();
+        command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields));
+
+        if (!dump_modify_options.empty()) {
+            command(fmt::format("dump_modify id {}", dump_modify_options));
+        }
+
+        command(fmt::format("run {}", ntimesteps));
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+    }
+};
+
+TEST_F(DumpCfgTest, invalid_options)
+{
+    TEST_FAILURE(".*Dump cfg arguments must start with 'mass type xs ys zs'.*",
+                 command("dump id all cfg 1 dump.cfg id type proc procp1 mass x y z");
+                 );
+}
+
+TEST_F(DumpCfgTest, require_multifile)
+{
+    auto dump_file = "dump_melt_run.cfg";
+    auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz xu yu zu xsu ysu zsu vx vy vz fx fy fz";
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    command(fmt::format("dump id all cfg 1 {} {}", dump_file, fields));
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    TEST_FAILURE(".*Dump cfg requires one snapshot per file.*",
+                 command("run 0");
+                 );
+}
+
+TEST_F(DumpCfgTest, run0)
+{
+    auto dump_file = "dump_cfg_run*.melt";
+    auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+
+    generate_dump(dump_file, fields, "", 0);
+
+    ASSERT_FILE_EXISTS("dump_cfg_run0.melt");
+    auto lines = read_lines("dump_cfg_run0.melt");
+    ASSERT_EQ(lines.size(), 124);
+    ASSERT_THAT(lines[0], Eq("Number of particles = 32"));
+    delete_file("dump_cfg_run0.melt");
+}
+
+TEST_F(DumpCfgTest, unwrap_run0)
+{
+    auto dump_file = "dump_cfg_unwrap_run*.melt";
+    auto fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+
+    generate_dump(dump_file, fields, "", 0);
+
+    ASSERT_FILE_EXISTS("dump_cfg_unwrap_run0.melt");
+    auto lines = read_lines("dump_cfg_unwrap_run0.melt");
+    ASSERT_EQ(lines.size(), 124);
+    ASSERT_THAT(lines[0], Eq("Number of particles = 32"));
+    delete_file("dump_cfg_unwrap_run0.melt");
+}
+
+TEST_F(DumpCfgTest, no_buffer_run0)
+{
+    auto dump_file = "dump_cfg_no_buffer_run*.melt";
+    auto fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+
+    generate_dump(dump_file, fields, "buffer no", 0);
+
+    ASSERT_FILE_EXISTS("dump_cfg_no_buffer_run0.melt");
+    auto lines = read_lines("dump_cfg_no_buffer_run0.melt");
+    ASSERT_EQ(lines.size(), 124);
+    ASSERT_THAT(lines[0], Eq("Number of particles = 32"));
+    delete_file("dump_cfg_no_buffer_run0.melt");
+}
+
+TEST_F(DumpCfgTest, no_unwrap_no_buffer_run0)
+{
+    auto dump_file = "dump_cfg_no_unwrap_no_buffer_run*.melt";
+    auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+
+    generate_dump(dump_file, fields, "buffer no", 0);
+
+    ASSERT_FILE_EXISTS("dump_cfg_no_unwrap_no_buffer_run0.melt");
+    auto lines = read_lines("dump_cfg_no_unwrap_no_buffer_run0.melt");
+    ASSERT_EQ(lines.size(), 124);
+    ASSERT_THAT(lines[0], Eq("Number of particles = 32"));
+    delete_file("dump_cfg_no_unwrap_no_buffer_run0.melt");
+}
+
+
+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 = utils::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;
+}