Merge branch 'master' into chem_snap

cmake/CMakeLists.txt

@@ -684,6 +684,7 @@ endif()
 
 include(Testing)
 include(CodeCoverage)
+include(CodingStandard)
 
 ###############################################################################
 # Print package summary

cmake/Modules/CodingStandard.cmake

@@ -0,0 +1,34 @@
+if(CMAKE_VERSION VERSION_LESS 3.12)
+    find_package(PythonInterp 3.5 QUIET) # Deprecated since version 3.12
+    if(PYTHONINTERP_FOUND)
+        set(Python3_EXECUTABLE ${PYTHON_EXECUTABLE})
+        set(Python3_VERSION ${PYTHON_VERSION_STRING})
+    endif()
+else()
+    find_package(Python3 COMPONENTS Interpreter QUIET)
+endif()
+
+if (Python3_EXECUTABLE)
+    if(Python3_VERSION VERSION_GREATER_EQUAL 3.5)
+        add_custom_target(
+          check-whitespace
+          ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/whitespace.py .
+          WORKING_DIRECTORY  ${LAMMPS_DIR}
+          COMMENT "Check for whitespace errors")
+        add_custom_target(
+          check-permissions
+          ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/permissions.py .
+          WORKING_DIRECTORY  ${LAMMPS_DIR}
+          COMMENT "Check for permission errors")
+        add_custom_target(
+          fix-whitespace
+          ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/whitespace.py -f .
+          WORKING_DIRECTORY  ${LAMMPS_DIR}
+          COMMENT "Fix whitespace errors")
+        add_custom_target(
+          fix-permissions
+          ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/permissions.py -f .
+          WORKING_DIRECTORY  ${LAMMPS_DIR}
+          COMMENT "Fix permission errors")
+    endif()
+endif()

cmake/Modules/FindClangFormat.cmake

@@ -0,0 +1,46 @@
+# Find clang-format
+find_program(ClangFormat_EXECUTABLE NAMES clang-format
+                                          clang-format-10.0
+                                          clang-format-9.0
+                                          clang-format-8.0
+                                          clang-format-7.0
+                                          clang-format-6.0
+                                     DOC "clang-format executable")
+mark_as_advanced(ClangFormat_EXECUTABLE)
+
+if(ClangFormat_EXECUTABLE)
+  # find version
+  execute_process(COMMAND ${ClangFormat_EXECUTABLE} --version
+                  OUTPUT_VARIABLE clang_format_version
+                  ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
+
+
+  if(clang_format_version MATCHES "^clang-format version .*")
+    # Arch Linux
+    # clang-format version 10.0.0
+
+    # Ubuntu 18.04 LTS Output
+    # clang-format version 6.0.0-1ubuntu2 (tags/RELEASE_600/final)
+    string(REGEX REPLACE "clang-format version ([0-9.]+).*"
+                         "\\1"
+                         ClangFormat_VERSION
+                         "${clang_format_version}")
+  elseif(clang_format_version MATCHES ".*LLVM version .*")
+    # CentOS 7 Output
+    # LLVM (http://llvm.org/):
+    #   LLVM version 3.4.2
+    #   Optimized build.
+    #   Built Nov  1 2018 (15:06:24).
+    #   Default target: x86_64-redhat-linux-gnu
+    #   Host CPU: x86-64
+    string(REGEX REPLACE ".*LLVM version ([0-9.]+).*"
+                         "\\1"
+                         ClangFormat_VERSION
+                         "${clang_format_version}")
+  else()
+    set(ClangFormat_VERSION "0.0")
+  endif()
+endif()
+
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(ClangFormat REQUIRED_VARS ClangFormat_EXECUTABLE VERSION_VAR ClangFormat_VERSION)

doc/lammps.1

@@ -1,4 +1,4 @@
-.TH LAMMPS "2 June 2020" "2020-06-02"
+.TH LAMMPS "15 June 2020" "2020-06-15"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.

src/version.h

@@ -1 +1 @@
-#define LAMMPS_VERSION "2 Jun 2020"
+#define LAMMPS_VERSION "15 Jun 2020"

tools/coding_standard/permissions.py

@@ -0,0 +1,118 @@
+#!/usr/bin/env python3
+# Utility for detecting and fixing file permission issues in LAMMPS
+#
+# Written by Richard Berger (Temple University)
+import os
+import glob
+import yaml
+import argparse
+import stat
+
+DEFAULT_CONFIG = """
+permission: "rw-r--r--"
+recursive: true
+include:
+    - cmake/**
+    - doc/src/**
+    - python
+    - src/**
+    - examples/**
+    - tools/coding_standard
+patterns:
+    - "*.c"
+    - "*.cmake"
+    - "*.cpp"
+    - "*.h"
+    - "*.jpg"
+    - "*.md"
+    - "*.pdf"
+    - "*.png"
+    - "*.rst"
+    - "*.tex"
+    - ".gitignore"
+    - "README"
+    - "in.*"
+    - "requirements.txt"
+"""
+
+def check_permission(path, mask):
+    st = os.stat(path)
+    return bool(stat.S_IMODE(st.st_mode) == mask)
+
+def generate_permission_mask(line):
+    assert(len(line) == 9)
+    mask = 0
+
+    # USER
+    if line[0] == "r":
+        mask |= stat.S_IRUSR
+    if line[1] == "w":
+        mask |= stat.S_IWUSR
+    if line[2] == "x":
+        mask |= stat.S_IXUSR
+
+    # GROUP
+    if line[3] == "r":
+        mask |= stat.S_IRGRP
+    if line[4] == "w":
+        mask |= stat.S_IWGRP
+    if line[5] == "x":
+        mask |= stat.S_IXGRP
+
+    # OTHER
+    if line[6] == "r":
+        mask |= stat.S_IROTH
+    if line[7] == "w":
+        mask |= stat.S_IWOTH
+    if line[8] == "x":
+        mask |= stat.S_IXOTH
+
+    return mask
+
+def check_folder(directory, config, fix=False, verbose=False):
+    files = []
+
+    for base_path in config['include']:
+        for pattern in config['patterns']:
+            path = os.path.join(directory, base_path, pattern)
+            files += glob.glob(path, recursive=config['recursive'])
+
+    mask = generate_permission_mask(config['permission'])
+
+    for f in files:
+        path = os.path.normpath(f)
+
+        if verbose:
+            print("Checking file:", path)
+
+        ok = check_permission(path, mask)
+
+        if not ok:
+            print("[Error] Wrong file permissions @ {}".format(path))
+
+            if fix:
+                if os.access(path, os.W_OK):
+                    print("Changing permissions of file {} to '{}'".format(path, config['permission']))
+                    os.chmod(path, mask)
+                else:
+                    print("[Error] Can not write permissions of file {}".format(path))
+
+
+def main():
+    parser = argparse.ArgumentParser(description='Utility for detecting and fixing file permission issues in LAMMPS')
+    parser.add_argument('-c', '--config', metavar='CONFIG_FILE', help='location of a optional configuration file')
+    parser.add_argument('-f', '--fix', action='store_true', help='automatically fix permissions')
+    parser.add_argument('-v', '--verbose', action='store_true', help='verbose output')
+    parser.add_argument('DIRECTORY', help='directory that should be checked')
+    args = parser.parse_args()
+
+    if args.config:
+        with open(args.config, 'r') as cfile:
+            config = yaml.load(cfile, Loader=yaml.FullLoader)
+    else:
+        config = yaml.load(DEFAULT_CONFIG, Loader=yaml.FullLoader)
+
+    check_folder(args.DIRECTORY, config, args.fix, args.verbose)
+
+if __name__ == "__main__":
+    main()

tools/coding_standard/whitespace.py

@@ -0,0 +1,133 @@
+#!/usr/bin/env python3
+# Utility for detecting and fixing whitespace issues in LAMMPS
+#
+# Written by Richard Berger (Temple University)
+import os
+import glob
+import re
+import yaml
+import argparse
+import shutil
+
+DEFAULT_CONFIG = """
+recursive: true
+include:
+    - cmake/**
+    - doc
+    - doc/src/**
+    - python
+    - src/**
+    - tools/coding_standard
+patterns:
+    - "*.c"
+    - "*.cmake"
+    - "*.cpp"
+    - "*.h"
+    - "*.md"
+    - "*.py"
+    - "*.rst"
+    - "*.sh"
+    - ".gitignore"
+    - "README"
+    - "requirements.txt"
+"""
+
+def check_trailing_whitespace(f):
+    pattern = re.compile(r'\s+\n$')
+    last_line = "\n"
+    lineno = 1
+    errors = set()
+
+    for line in f:
+        if pattern.match(line):
+            errors.add(lineno)
+        last_line = line
+        lineno += 1
+
+    return errors, last_line
+
+def check_file(path):
+    encoding = 'UTF-8'
+    last_line = "\n"
+    whitespace_errors = set()
+    try:
+        with open(path, 'r') as f:
+            whitespace_errors, last_line = check_trailing_whitespace(f)
+    except UnicodeDecodeError:
+        encoding = 'ISO-8859-1'
+        try:
+            with open(path, 'r', encoding=encoding) as f:
+                whitespace_errors, last_line = check_trailing_whitespace(f)
+        except Exception:
+            encoding = 'unknown'
+
+    return {
+        'whitespace_errors': whitespace_errors,
+        'encoding': encoding,
+        'eof_error': not last_line.endswith('\n')
+    }
+
+def fix_file(path, check_result):
+    newfile = path + ".modified"
+    with open(newfile, 'w', encoding='UTF-8') as out:
+        with open(path, 'r', encoding=check_result['encoding']) as src:
+            for line in src:
+                print(line.rstrip(), file=out)
+    shutil.move(newfile, path)
+
+def check_folder(directory, config, fix=False, verbose=False):
+    files = []
+
+    for base_path in config['include']:
+        for pattern in config['patterns']:
+            path = os.path.join(directory, base_path, pattern)
+            files += glob.glob(path, recursive=config['recursive'])
+
+    for f in files:
+        path = os.path.normpath(f)
+
+        if verbose:
+            print("Checking file:", path)
+
+        result = check_file(path)
+
+        has_resolvable_errors = False
+
+        for lineno in result['whitespace_errors']:
+            print("[Error] Trailing whitespace @ {}:{}".format(path, lineno))
+            has_resolvable_errors = True
+
+        if result['eof_error']:
+            print("[Error] Missing newline at end of file @ {}".format(path))
+            has_resolvable_errors = True
+
+        if result['encoding'] == 'unknown':
+            print("[Error] Unknown text encoding @ {}".format(path))
+            has_resolvable_errors = False
+        elif result['encoding'] == 'ISO-8859-1':
+            print("[Error] Found ISO-8859-1 encoding instead of UTF-8 @ {}".format(path))
+            has_resolvable_errors = True
+
+        if has_resolvable_errors and fix:
+            print("Applying automatic fixes to file:", path)
+            fix_file(path, result)
+
+
+def main():
+    parser = argparse.ArgumentParser(description='Utility for detecting and fixing whitespace issues in LAMMPS')
+    parser.add_argument('-c', '--config', metavar='CONFIG_FILE', help='location of a optional configuration file')
+    parser.add_argument('-f', '--fix', action='store_true', help='automatically fix common issues')
+    parser.add_argument('-v', '--verbose', action='store_true', help='verbose output')
+    parser.add_argument('DIRECTORY', help='directory that should be checked')
+    args = parser.parse_args()
+
+    if args.config:
+        with open(args.config, 'r') as cfile:
+            config = yaml.load(cfile, Loader=yaml.FullLoader)
+    else:
+        config = yaml.load(DEFAULT_CONFIG, Loader=yaml.FullLoader)
+
+    check_folder(args.DIRECTORY, config, args.fix, args.verbose)
+
+if __name__ == "__main__":
+    main()

unittest/.clang-format

@@ -0,0 +1,23 @@
+---
+Language:        Cpp
+BasedOnStyle:  LLVM
+AccessModifierOffset: -4
+AlignConsecutiveAssignments: true
+AlignEscapedNewlines: Left
+AllowShortFunctionsOnASingleLine: Inline
+AllowShortLambdasOnASingleLine: None
+AllowShortIfStatementsOnASingleLine: WithoutElse
+BraceWrapping:
+  AfterFunction:   true
+BreakBeforeBraces: Custom
+BreakInheritanceList: AfterColon
+BreakConstructorInitializers: AfterColon
+ColumnLimit:     100
+IndentCaseLabels: true
+IndentWidth:     4
+ObjCBlockIndentWidth: 4
+PenaltyBreakAssignment: 4
+Standard:        Cpp11
+TabWidth:        4
+UseTab:          Never
+...

unittest/CMakeLists.txt

@@ -5,3 +5,13 @@ add_subdirectory(force-styles)
 add_subdirectory(utils)
 
 add_subdirectory(formats)
+
+find_package(ClangFormat 8.0)
+
+if(ClangFormat_FOUND)
+  set(UNITTEST_SOURCES)
+  file(GLOB_RECURSE UNITTEST_SOURCES *.cpp *.h)
+  add_custom_target(format-tests
+    COMMAND ${ClangFormat_EXECUTABLE} --verbose -i -style=file ${UNITTEST_SOURCES}
+    DEPENDS ${UNITTEST_SOURCES})
+endif()

unittest/force-styles/CMakeLists.txt

@@ -8,6 +8,7 @@ endif()
 set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
 add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
 target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
+target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR})
 target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock Yaml::Yaml)
 if(BUILD_MPI)
   target_link_libraries(style_tests PUBLIC MPI::MPI_CXX)
@@ -17,6 +18,7 @@ endif()
 
 # unit test for error stats class
 add_executable(test_error_stats test_error_stats.cpp)
+target_include_directories(test_error_stats PRIVATE ${CMAKE_CURRENT_SOURCE_DIR} ${LAMMPS_SOURCE_DIR})
 target_link_libraries(test_error_stats PRIVATE GTest::GTestMain GTest::GTest)
 add_test(NAME ErrorStats COMMAND test_error_stats)
 

unittest/force-styles/angle_style.cpp

@@ -13,32 +13,32 @@
 
 // unit tests for angle styles intended for molecular systems
 
-#include "yaml_reader.h"
-#include "yaml_writer.h"
 #include "error_stats.h"
 #include "test_config.h"
 #include "test_config_reader.h"
 #include "test_main.h"
+#include "yaml_reader.h"
+#include "yaml_writer.h"
 
-#include "gtest/gtest.h"
 #include "gmock/gmock.h"
+#include "gtest/gtest.h"
 
-#include "lammps.h"
+#include "angle.h"
 #include "atom.h"
-#include "modify.h"
 #include "compute.h"
 #include "force.h"
-#include "angle.h"
 #include "info.h"
 #include "input.h"
+#include "lammps.h"
+#include "modify.h"
 #include "universe.h"
 
-#include <mpi.h>
-#include <cstdio>
-#include <cstring>
-#include <cstdlib>
 #include <cctype>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
 #include <ctime>
+#include <mpi.h>
 
 #include <iostream>
 #include <map>
@@ -46,12 +46,13 @@
 #include <utility>
 #include <vector>
 
-using ::testing::StartsWith;
 using ::testing::HasSubstr;
+using ::testing::StartsWith;
 
 using namespace LAMMPS_NS;
 
-static void delete_file(const std::string & filename) {
+static void delete_file(const std::string &filename)
+{
     remove(filename.c_str());
 };
 
@@ -63,9 +64,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
     delete lmp;
 }
 
-LAMMPS *init_lammps(int argc, char **argv,
+LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
-                               const TestConfig &cfg,
-                               const bool newton=true)
 {
     LAMMPS *lmp;
 
@@ -164,8 +163,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
         command("angle_style " + cfg.angle_style);
     }
 
-    if ((cfg.angle_style.substr(0,6) == "hybrid")
+    if ((cfg.angle_style.substr(0, 6) == "hybrid") || !lmp->force->angle->writedata) {
-        || !lmp->force->angle->writedata) {
         for (auto &angle_coeff : cfg.angle_coeff) {
             command("angle_coeff " + angle_coeff);
         }
@@ -219,6 +217,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 {
     // initialize system geometry
     const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
     LAMMPS *lmp = init_lammps(argc, argv, config);
@@ -226,8 +225,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
         for (auto &prerequisite : config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         return;
     }
@@ -309,8 +307,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     // init_stress
     double *stress = lmp->force->angle->virial;
-    snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
+    snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
-             stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
+             stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("init_stress", buf);
 
     // init_forces
@@ -318,8 +316,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     double **f  = lmp->atom->f;
     tagint *tag = lmp->atom->tag;
     for (int i = 0; i < natoms; ++i) {
-        snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
+        snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
-                 (int)tag[i], f[i][0], f[i][1], f[i][2]);
+                 f[i][2]);
         block += buf;
     }
     writer.emit_block("init_forces", block);
@@ -332,16 +330,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     // run_stress
     stress = lmp->force->angle->virial;
-    snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
+    snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
-             stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
+             stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", buf);
 
     block.clear();
     f   = lmp->atom->f;
     tag = lmp->atom->tag;
     for (int i = 0; i < natoms; ++i) {
-        snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
+        snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
-                 (int)tag[i], f[i][0], f[i][1], f[i][2]);
+                 f[i][2]);
         block += buf;
     }
     writer.emit_block("run_forces", block);
@@ -350,13 +348,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     return;
 }
 
-TEST(AngleStyle, plain) {
+TEST(AngleStyle, plain)
+{
     const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
     LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
 
@@ -364,8 +365,7 @@ TEST(AngleStyle, plain) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
         for (auto &prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }
@@ -389,8 +389,7 @@ TEST(AngleStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
-        std::cerr << "init_forces stats, newton on: " << stats << std::endl;
 
     Angle *angle   = lmp->force->angle;
     double *stress = angle->virial;
@@ -401,13 +400,11 @@ TEST(AngleStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
-        std::cerr << "init_stress stats, newton on: " << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
-        std::cerr << "init_energy stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     run_lammps(lmp);
@@ -423,8 +420,7 @@ TEST(AngleStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
 
     stress = angle->virial;
     stats.reset();
@@ -434,16 +430,14 @@ TEST(AngleStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
 
     stats.reset();
     int id        = lmp->modify->find_compute("sum");
     double energy = lmp->modify->compute[id]->compute_scalar();
     EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
     EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
@@ -461,8 +455,7 @@ TEST(AngleStyle, plain) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
-            std::cerr << "init_forces stats, newton off:" << stats << std::endl;
 
         angle  = lmp->force->angle;
         stress = angle->virial;
@@ -473,13 +466,11 @@ TEST(AngleStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2 * epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
-            std::cerr << "init_stress stats, newton off:" << stats << std::endl;
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
-            std::cerr << "init_energy stats, newton off:" << stats << std::endl;
 
         if (!verbose) ::testing::internal::CaptureStdout();
         run_lammps(lmp);
@@ -493,8 +484,7 @@ TEST(AngleStyle, plain) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
 
         stress = angle->virial;
         stats.reset();
@@ -504,16 +494,14 @@ TEST(AngleStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
 
         stats.reset();
         id     = lmp->modify->find_compute("sum");
         energy = lmp->modify->compute[id]->compute_scalar();
         EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
         EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
     }
 
     if (!verbose) ::testing::internal::CaptureStdout();
@@ -529,8 +517,7 @@ TEST(AngleStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
-        std::cerr << "restart_forces stats:" << stats << std::endl;
 
     angle  = lmp->force->angle;
     stress = angle->virial;
@@ -541,13 +528,11 @@ TEST(AngleStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "restart_stress stats:" << stats << std::endl;
-        std::cerr << "restart_stress stats:" << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
-        std::cerr << "restart_energy stats:" << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     data_lammps(lmp, test_config);
@@ -562,8 +547,7 @@ TEST(AngleStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
-        std::cerr << "data_forces stats:" << stats << std::endl;
 
     angle  = lmp->force->angle;
     stress = angle->virial;
@@ -574,28 +558,29 @@ TEST(AngleStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "data_stress stats:" << stats << std::endl;
-        std::cerr << "data_stress stats:" << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
-        std::cerr << "data_energy stats:" << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
-TEST(AngleStyle, omp) {
+TEST(AngleStyle, omp)
+{
     if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
-    const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen",
+    const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
-                          "-nocite", "-pk", "omp", "4", "-sf", "omp"};
+                          "-pk",        "omp",  "4",    "-sf",   "omp"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
     LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
 
@@ -603,8 +588,7 @@ TEST(AngleStyle, omp) {
         std::cerr << "One or more prerequisite styles with /omp suffix\n"
                      "are not available in this LAMMPS configuration:\n";
         for (auto &prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }
@@ -628,8 +612,7 @@ TEST(AngleStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
-        std::cerr << "init_forces stats, newton on: " << stats << std::endl;
 
     Angle *angle   = lmp->force->angle;
     double *stress = angle->virial;
@@ -641,13 +624,11 @@ TEST(AngleStyle, omp) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
-        std::cerr << "init_stress stats, newton on: " << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
-        std::cerr << "init_energy stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     run_lammps(lmp);
@@ -663,8 +644,7 @@ TEST(AngleStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
 
     stress = angle->virial;
     stats.reset();
@@ -674,8 +654,7 @@ TEST(AngleStyle, omp) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
 
     stats.reset();
     int id        = lmp->modify->find_compute("sum");
@@ -685,8 +664,7 @@ TEST(AngleStyle, omp) {
     // needs to be fixed in the main code somewhere. Not sure where, though.
     if (test_config.angle_style.substr(0, 6) != "hybrid")
         EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
@@ -704,8 +682,7 @@ TEST(AngleStyle, omp) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
-            std::cerr << "init_forces stats, newton off:" << stats << std::endl;
 
         angle  = lmp->force->angle;
         stress = angle->virial;
@@ -716,13 +693,11 @@ TEST(AngleStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
-            std::cerr << "init_stress stats, newton off:" << stats << std::endl;
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
-            std::cerr << "init_energy stats, newton off:" << stats << std::endl;
 
         if (!verbose) ::testing::internal::CaptureStdout();
         run_lammps(lmp);
@@ -735,8 +710,7 @@ TEST(AngleStyle, omp) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
 
         stress = angle->virial;
         stats.reset();
@@ -746,8 +720,7 @@ TEST(AngleStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
 
         stats.reset();
         id     = lmp->modify->find_compute("sum");
@@ -757,8 +730,7 @@ TEST(AngleStyle, omp) {
         // needs to be fixed in the main code somewhere. Not sure where, though.
         if (test_config.angle_style.substr(0, 6) != "hybrid")
             EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
     }
 
     if (!verbose) ::testing::internal::CaptureStdout();
@@ -766,8 +738,10 @@ TEST(AngleStyle, omp) {
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
-TEST(AngleStyle, single) {
+TEST(AngleStyle, single)
+{
     const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
@@ -780,8 +754,7 @@ TEST(AngleStyle, single) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
         for (auto &prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }
@@ -904,8 +877,7 @@ TEST(AngleStyle, single) {
     EXPECT_FP_LE_WITH_EPS(eangle[1], esingle[1], epsilon);
     EXPECT_FP_LE_WITH_EPS(eangle[2], esingle[2], epsilon);
     EXPECT_FP_LE_WITH_EPS(eangle[3], esingle[3], epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "single_energy  stats:" << stats << std::endl;
-        std::cerr << "single_energy  stats:" << stats << std::endl;
 
     int i = 0;
     for (auto &dist : test_config.equilibrium)

unittest/force-styles/bond_style.cpp

@@ -13,32 +13,32 @@
 
 // unit tests for bond styles intended for molecular systems
 
-#include "yaml_reader.h"
-#include "yaml_writer.h"
 #include "error_stats.h"
 #include "test_config.h"
 #include "test_config_reader.h"
 #include "test_main.h"
+#include "yaml_reader.h"
+#include "yaml_writer.h"
 
-#include "gtest/gtest.h"
 #include "gmock/gmock.h"
+#include "gtest/gtest.h"
 
-#include "lammps.h"
 #include "atom.h"
-#include "modify.h"
+#include "bond.h"
 #include "compute.h"
 #include "force.h"
-#include "bond.h"
 #include "info.h"
 #include "input.h"
+#include "lammps.h"
+#include "modify.h"
 #include "universe.h"
 
-#include <mpi.h>
-#include <cstdio>
-#include <cstring>
-#include <cstdlib>
 #include <cctype>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
 #include <ctime>
+#include <mpi.h>
 
 #include <iostream>
 #include <map>
@@ -46,12 +46,13 @@
 #include <utility>
 #include <vector>
 
-using ::testing::StartsWith;
 using ::testing::HasSubstr;
+using ::testing::StartsWith;
 
 using namespace LAMMPS_NS;
 
-static void delete_file(const std::string & filename) {
+static void delete_file(const std::string &filename)
+{
     remove(filename.c_str());
 };
 
@@ -63,9 +64,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
     delete lmp;
 }
 
-LAMMPS *init_lammps(int argc, char **argv,
+LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
-                               const TestConfig &cfg,
-                               const bool newton=true)
 {
     LAMMPS *lmp;
 
@@ -164,8 +163,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
         command("bond_style " + cfg.bond_style);
     }
 
-    if ((cfg.bond_style.substr(0,6) == "hybrid")
+    if ((cfg.bond_style.substr(0, 6) == "hybrid") || !lmp->force->bond->writedata) {
-        || !lmp->force->bond->writedata) {
         for (auto &bond_coeff : cfg.bond_coeff) {
             command("bond_coeff " + bond_coeff);
         }
@@ -219,6 +217,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 {
     // initialize system geometry
     const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
     LAMMPS *lmp = init_lammps(argc, argv, config);
@@ -226,8 +225,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
         for (auto &prerequisite : config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         return;
     }
@@ -309,8 +307,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     // init_stress
     double *stress = lmp->force->bond->virial;
-    snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
+    snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
-             stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
+             stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("init_stress", buf);
 
     // init_forces
@@ -318,8 +316,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     double **f  = lmp->atom->f;
     tagint *tag = lmp->atom->tag;
     for (int i = 0; i < natoms; ++i) {
-        snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
+        snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
-                 (int)tag[i], f[i][0], f[i][1], f[i][2]);
+                 f[i][2]);
         block += buf;
     }
     writer.emit_block("init_forces", block);
@@ -332,16 +330,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     // run_stress
     stress = lmp->force->bond->virial;
-    snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
+    snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
-             stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
+             stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", buf);
 
     block.clear();
     f   = lmp->atom->f;
     tag = lmp->atom->tag;
     for (int i = 0; i < natoms; ++i) {
-        snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
+        snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
-                 (int)tag[i], f[i][0], f[i][1], f[i][2]);
+                 f[i][2]);
         block += buf;
     }
     writer.emit_block("run_forces", block);
@@ -350,13 +348,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     return;
 }
 
-TEST(BondStyle, plain) {
+TEST(BondStyle, plain)
+{
     const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
     LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
 
@@ -364,8 +365,7 @@ TEST(BondStyle, plain) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
         for (auto &prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }
@@ -389,8 +389,7 @@ TEST(BondStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
-        std::cerr << "init_forces stats, newton on: " << stats << std::endl;
 
     Bond *bond     = lmp->force->bond;
     double *stress = bond->virial;
@@ -401,13 +400,11 @@ TEST(BondStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
-        std::cerr << "init_stress stats, newton on: " << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
-        std::cerr << "init_energy stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     run_lammps(lmp);
@@ -423,8 +420,7 @@ TEST(BondStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
 
     stress = bond->virial;
     stats.reset();
@@ -434,16 +430,14 @@ TEST(BondStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
 
     stats.reset();
     int id        = lmp->modify->find_compute("sum");
     double energy = lmp->modify->compute[id]->compute_scalar();
     EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
     EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
@@ -461,8 +455,7 @@ TEST(BondStyle, plain) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
-            std::cerr << "init_forces stats, newton off:" << stats << std::endl;
 
         bond   = lmp->force->bond;
         stress = bond->virial;
@@ -473,13 +466,11 @@ TEST(BondStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2 * epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
-            std::cerr << "init_stress stats, newton off:" << stats << std::endl;
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
-            std::cerr << "init_energy stats, newton off:" << stats << std::endl;
 
         if (!verbose) ::testing::internal::CaptureStdout();
         run_lammps(lmp);
@@ -493,8 +484,7 @@ TEST(BondStyle, plain) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
 
         stress = bond->virial;
         stats.reset();
@@ -504,16 +494,14 @@ TEST(BondStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
 
         stats.reset();
         id     = lmp->modify->find_compute("sum");
         energy = lmp->modify->compute[id]->compute_scalar();
         EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
         EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
     }
 
     if (!verbose) ::testing::internal::CaptureStdout();
@@ -529,8 +517,7 @@ TEST(BondStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
-        std::cerr << "restart_forces stats:" << stats << std::endl;
 
     bond   = lmp->force->bond;
     stress = bond->virial;
@@ -541,13 +528,11 @@ TEST(BondStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "restart_stress stats:" << stats << std::endl;
-        std::cerr << "restart_stress stats:" << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
-        std::cerr << "restart_energy stats:" << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     data_lammps(lmp, test_config);
@@ -562,8 +547,7 @@ TEST(BondStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
-        std::cerr << "data_forces stats:" << stats << std::endl;
 
     bond   = lmp->force->bond;
     stress = bond->virial;
@@ -574,28 +558,29 @@ TEST(BondStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "data_stress stats:" << stats << std::endl;
-        std::cerr << "data_stress stats:" << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
-        std::cerr << "data_energy stats:" << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
-TEST(BondStyle, omp) {
+TEST(BondStyle, omp)
+{
     if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
-    const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen",
+    const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
-                          "-nocite", "-pk", "omp", "4", "-sf", "omp"};
+                          "-pk",       "omp",  "4",    "-sf",   "omp"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
     LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
 
@@ -603,8 +588,7 @@ TEST(BondStyle, omp) {
         std::cerr << "One or more prerequisite styles with /omp suffix\n"
                      "are not available in this LAMMPS configuration:\n";
         for (auto &prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }
@@ -628,8 +612,7 @@ TEST(BondStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
-        std::cerr << "init_forces stats, newton on: " << stats << std::endl;
 
     Bond *bond     = lmp->force->bond;
     double *stress = bond->virial;
@@ -640,13 +623,11 @@ TEST(BondStyle, omp) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
-        std::cerr << "init_stress stats, newton on: " << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
-        std::cerr << "init_energy stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     run_lammps(lmp);
@@ -662,8 +643,7 @@ TEST(BondStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
 
     stress = bond->virial;
     stats.reset();
@@ -673,8 +653,7 @@ TEST(BondStyle, omp) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
 
     stats.reset();
     int id        = lmp->modify->find_compute("sum");
@@ -684,8 +663,7 @@ TEST(BondStyle, omp) {
     // needs to be fixed in the main code somewhere. Not sure where, though.
     if (test_config.bond_style.substr(0, 6) != "hybrid")
         EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
@@ -703,8 +681,7 @@ TEST(BondStyle, omp) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
-            std::cerr << "init_forces stats, newton off:" << stats << std::endl;
 
         bond   = lmp->force->bond;
         stress = bond->virial;
@@ -715,13 +692,11 @@ TEST(BondStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
-            std::cerr << "init_stress stats, newton off:" << stats << std::endl;
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
-            std::cerr << "init_energy stats, newton off:" << stats << std::endl;
 
         if (!verbose) ::testing::internal::CaptureStdout();
         run_lammps(lmp);
@@ -734,8 +709,7 @@ TEST(BondStyle, omp) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
 
         stress = bond->virial;
         stats.reset();
@@ -745,8 +719,7 @@ TEST(BondStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
 
         stats.reset();
         id     = lmp->modify->find_compute("sum");
@@ -756,8 +729,7 @@ TEST(BondStyle, omp) {
         // needs to be fixed in the main code somewhere. Not sure where, though.
         if (test_config.bond_style.substr(0, 6) != "hybrid")
             EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
     }
 
     if (!verbose) ::testing::internal::CaptureStdout();
@@ -765,8 +737,10 @@ TEST(BondStyle, omp) {
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
-TEST(BondStyle, single) {
+TEST(BondStyle, single)
+{
     const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
@@ -779,8 +753,7 @@ TEST(BondStyle, single) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
         for (auto &prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }
@@ -1007,16 +980,14 @@ TEST(BondStyle, single) {
     EXPECT_FP_LE_WITH_EPS(f[idx4][0], fsingle * delx2, epsilon);
     EXPECT_FP_LE_WITH_EPS(f[idx4][1], fsingle * dely2, epsilon);
     EXPECT_FP_LE_WITH_EPS(f[idx4][2], fsingle * delz2, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "single_force  stats:" << stats << std::endl;
-        std::cerr << "single_force  stats:" << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(ebond[0], esngl[0], epsilon);
     EXPECT_FP_LE_WITH_EPS(ebond[1], esngl[1], epsilon);
     EXPECT_FP_LE_WITH_EPS(ebond[2], esngl[2], epsilon);
     EXPECT_FP_LE_WITH_EPS(ebond[3], esngl[3], epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "single_energy  stats:" << stats << std::endl;
-        std::cerr << "single_energy  stats:" << stats << std::endl;
 
     int i = 0;
     for (auto &dist : test_config.equilibrium)
@@ -1027,8 +998,10 @@ TEST(BondStyle, single) {
     if (!verbose) ::testing::internal::GetCapturedStdout();
 }
 
-TEST(BondStyle, extract) {
+TEST(BondStyle, extract)
+{
     const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
@@ -1040,8 +1013,7 @@ TEST(BondStyle, extract) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
         for (auto prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }

unittest/force-styles/error_stats.cpp

@@ -12,17 +12,20 @@
 ------------------------------------------------------------------------- */
 
 #include "error_stats.h"
+#include "fmt/format.h"
+#include <cmath>
 #include <iostream>
 #include <string>
-#include <cmath>
 
-void ErrorStats::reset() {
+void ErrorStats::reset()
+{
     num    = 0;
     maxidx = -1;
     sum = sumsq = maxerr = 0.0;
 }
 
-void ErrorStats::add(const double &val) {
+void ErrorStats::add(const double &val)
+{
     ++num;
     if (val > maxerr) {
         maxidx = num;
@@ -32,29 +35,19 @@ void ErrorStats::add(const double &val) {
     sumsq += val * val;
 }
 
-double ErrorStats::avg() const {
+double ErrorStats::avg() const
+{
     return (num > 0) ? sum / num : 0.0;
 }
 
-double ErrorStats::dev() const {
+double ErrorStats::dev() const
+{
     return (num > 0) ? sqrt(sumsq / num - sum / num * sum / num) : 0.0;
 }
 
 std::ostream &operator<<(std::ostream &out, const ErrorStats &stats)
 {
-    const std::ios_base::fmtflags flags = out.flags();
+    out << fmt::format("Average: {:10.3e} StdDev: {:10.3e} MaxErr: {:10.3e} @ item: {}",
-    const std::streamsize width = out.width(10);
+                       stats.avg(), stats.dev(), stats.max(), stats.idx());
-    const std::streamsize prec = out.precision(3);
+    return out;
-
-    out << std::scientific
-        << "Average: " << stats.avg()
-        << " StdDev: " << stats.dev()
-        << " MaxErr: " << stats.max();
-
-    out.precision(prec);
-    out.width(width);
-    out.flags(flags);
-
-    return out << " @ item: " << stats.idx();
 }
-

unittest/force-styles/error_stats.h

@@ -20,9 +20,7 @@ class ErrorStats {
 public:
     friend std::ostream &operator<<(std::ostream &out, const ErrorStats &stats);
 
-    ErrorStats() {
+    ErrorStats() { reset(); }
-            reset();
-    }
     virtual ~ErrorStats() {}
 
     void reset();

unittest/force-styles/pair_style.cpp

@@ -13,32 +13,32 @@
 
 // unit tests for pair styles intended for molecular systems
 
-#include "yaml_reader.h"
-#include "yaml_writer.h"
 #include "error_stats.h"
 #include "test_config.h"
 #include "test_config_reader.h"
 #include "test_main.h"
+#include "yaml_reader.h"
+#include "yaml_writer.h"
 
-#include "gtest/gtest.h"
 #include "gmock/gmock.h"
+#include "gtest/gtest.h"
 
-#include "lammps.h"
 #include "atom.h"
-#include "modify.h"
 #include "compute.h"
 #include "force.h"
-#include "pair.h"
 #include "info.h"
 #include "input.h"
+#include "lammps.h"
+#include "modify.h"
+#include "pair.h"
 #include "universe.h"
 
-#include <mpi.h>
-#include <cstdio>
-#include <cstring>
-#include <cstdlib>
 #include <cctype>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
 #include <ctime>
+#include <mpi.h>
 
 #include <iostream>
 #include <map>
@@ -46,12 +46,13 @@
 #include <utility>
 #include <vector>
 
-using ::testing::StartsWith;
 using ::testing::HasSubstr;
+using ::testing::StartsWith;
 
 using namespace LAMMPS_NS;
 
-static void delete_file(const std::string & filename) {
+static void delete_file(const std::string &filename)
+{
     remove(filename.c_str());
 };
 
@@ -63,9 +64,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
     delete lmp;
 }
 
-LAMMPS *init_lammps(int argc, char **argv,
+LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
-                               const TestConfig &cfg,
-                               const bool newton=true)
 {
     LAMMPS *lmp;
 
@@ -163,8 +162,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
     if (!lmp->force->pair) {
         command("pair_style " + cfg.pair_style);
     }
-    if (!lmp->force->pair->restartinfo
+    if (!lmp->force->pair->restartinfo || !lmp->force->pair->writedata) {
-        || !lmp->force->pair->writedata) {
         for (auto &pair_coeff : cfg.pair_coeff) {
             command("pair_coeff " + pair_coeff);
         }
@@ -218,6 +216,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 {
     // initialize system geometry
     const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
     LAMMPS *lmp = init_lammps(argc, argv, config);
@@ -225,8 +224,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
         for (auto prerequisite : config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         return;
     }
@@ -303,8 +301,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     // init_stress
     double *stress = lmp->force->pair->virial;
-    snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
+    snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
-             stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
+             stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("init_stress", buf);
 
     // init_forces
@@ -312,8 +310,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     double **f  = lmp->atom->f;
     tagint *tag = lmp->atom->tag;
     for (int i = 0; i < natoms; ++i) {
-        snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
+        snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
-                 (int)tag[i], f[i][0], f[i][1], f[i][2]);
+                 f[i][2]);
         block += buf;
     }
     writer.emit_block("init_forces", block);
@@ -329,16 +327,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     // run_stress
     stress = lmp->force->pair->virial;
-    snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
+    snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
-             stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
+             stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", buf);
 
     block.clear();
     f   = lmp->atom->f;
     tag = lmp->atom->tag;
     for (int i = 0; i < natoms; ++i) {
-        snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
+        snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
-                 (int)tag[i], f[i][0], f[i][1], f[i][2]);
+                 f[i][2]);
         block += buf;
     }
     writer.emit_block("run_forces", block);
@@ -347,13 +345,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     return;
 }
 
-TEST(PairStyle, plain) {
+TEST(PairStyle, plain)
+{
     const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
     LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
 
@@ -361,8 +362,7 @@ TEST(PairStyle, plain) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
         for (auto prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }
@@ -386,8 +386,7 @@ TEST(PairStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
-        std::cerr << "init_forces stats, newton on: " << stats << std::endl;
 
     Pair *pair     = lmp->force->pair;
     double *stress = pair->virial;
@@ -398,14 +397,12 @@ TEST(PairStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
-        std::cerr << "init_stress stats, newton on: " << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
     EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
-        std::cerr << "init_energy stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     run_lammps(lmp);
@@ -421,8 +418,7 @@ TEST(PairStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
 
     stress = pair->virial;
     stats.reset();
@@ -432,8 +428,7 @@ TEST(PairStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
 
     stats.reset();
     int id        = lmp->modify->find_compute("sum");
@@ -441,8 +436,7 @@ TEST(PairStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
     EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
     EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
@@ -460,8 +454,7 @@ TEST(PairStyle, plain) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
-            std::cerr << "init_forces stats, newton off:" << stats << std::endl;
 
         pair   = lmp->force->pair;
         stress = pair->virial;
@@ -472,14 +465,12 @@ TEST(PairStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 3 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 3 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 3 * epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
-            std::cerr << "init_stress stats, newton off:" << stats << std::endl;
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
         EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
-            std::cerr << "init_energy stats, newton off:" << stats << std::endl;
 
         if (!verbose) ::testing::internal::CaptureStdout();
         run_lammps(lmp);
@@ -493,8 +484,7 @@ TEST(PairStyle, plain) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
 
         stress = pair->virial;
         stats.reset();
@@ -504,8 +494,7 @@ TEST(PairStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
 
         stats.reset();
         id     = lmp->modify->find_compute("sum");
@@ -513,8 +502,7 @@ TEST(PairStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
         EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
         EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
     }
 
     if (!verbose) ::testing::internal::CaptureStdout();
@@ -530,8 +518,7 @@ TEST(PairStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
-        std::cerr << "restart_forces stats:" << stats << std::endl;
 
     pair   = lmp->force->pair;
     stress = pair->virial;
@@ -542,14 +529,12 @@ TEST(PairStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "restart_stress stats:" << stats << std::endl;
-        std::cerr << "restart_stress stats:" << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
     EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
-        std::cerr << "restart_energy stats:" << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     data_lammps(lmp, test_config);
@@ -564,8 +549,7 @@ TEST(PairStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
-        std::cerr << "data_forces stats:" << stats << std::endl;
 
     pair   = lmp->force->pair;
     stress = pair->virial;
@@ -576,14 +560,12 @@ TEST(PairStyle, plain) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "data_stress stats:" << stats << std::endl;
-        std::cerr << "data_stress stats:" << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
     EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
-        std::cerr << "data_energy stats:" << stats << std::endl;
 
     if (pair->respa_enable) {
         if (!verbose) ::testing::internal::CaptureStdout();
@@ -607,8 +589,7 @@ TEST(PairStyle, plain) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "run_forces  stats, r-RESPA:" << stats << std::endl;
-            std::cerr << "run_forces  stats, r-RESPA:" << stats << std::endl;
 
         stress = pair->virial;
         stats.reset();
@@ -618,8 +599,7 @@ TEST(PairStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_stress  stats, r-RESPA:" << stats << std::endl;
-            std::cerr << "run_stress  stats, r-RESPA:" << stats << std::endl;
 
         stats.reset();
         id     = lmp->modify->find_compute("sum");
@@ -627,23 +607,25 @@ TEST(PairStyle, plain) {
         EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
         EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
         EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_energy  stats, r-RESPA:" << stats << std::endl;
-            std::cerr << "run_energy  stats, r-RESPA:" << stats << std::endl;
     }
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
-TEST(PairStyle, omp) {
+TEST(PairStyle, omp)
+{
     if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
-    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen",
+    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
-                          "-nocite", "-pk", "omp", "4", "-sf", "omp"};
+                          "-pk",       "omp",  "4",    "-sf",   "omp"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
     LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
 
@@ -651,8 +633,7 @@ TEST(PairStyle, omp) {
         std::cerr << "One or more prerequisite styles with /omp suffix\n"
                      "are not available in this LAMMPS configuration:\n";
         for (auto prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }
@@ -676,8 +657,7 @@ TEST(PairStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
-        std::cerr << "init_forces stats, newton on: " << stats << std::endl;
 
     Pair *pair     = lmp->force->pair;
     double *stress = pair->virial;
@@ -688,14 +668,12 @@ TEST(PairStyle, omp) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
-        std::cerr << "init_stress stats, newton on: " << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
     EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
-        std::cerr << "init_energy stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     run_lammps(lmp);
@@ -711,8 +689,7 @@ TEST(PairStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
 
     stress = pair->virial;
     stats.reset();
@@ -722,8 +699,7 @@ TEST(PairStyle, omp) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
 
     stats.reset();
     int id        = lmp->modify->find_compute("sum");
@@ -731,8 +707,7 @@ TEST(PairStyle, omp) {
     EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
     EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
     EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
-        std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
@@ -750,8 +725,7 @@ TEST(PairStyle, omp) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
-            std::cerr << "init_forces stats, newton off:" << stats << std::endl;
 
         pair   = lmp->force->pair;
         stress = pair->virial;
@@ -762,14 +736,12 @@ TEST(PairStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
-            std::cerr << "init_stress stats, newton off:" << stats << std::endl;
 
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
         EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
-            std::cerr << "init_energy stats, newton off:" << stats << std::endl;
 
         if (!verbose) ::testing::internal::CaptureStdout();
         run_lammps(lmp);
@@ -782,8 +754,7 @@ TEST(PairStyle, omp) {
             EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
             EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
         }
-        if (print_stats)
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
 
         stress = pair->virial;
         stats.reset();
@@ -793,8 +764,7 @@ TEST(PairStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
         EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
 
         stats.reset();
         id     = lmp->modify->find_compute("sum");
@@ -802,24 +772,26 @@ TEST(PairStyle, omp) {
         EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
         EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
         EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
-            std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
     }
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
-TEST(PairStyle, intel) {
+TEST(PairStyle, intel)
+{
     if (!LAMMPS::is_installed_pkg("USER-INTEL")) GTEST_SKIP();
-    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen",
+    const char *args[] = {"PairStyle", "-log",  "none", "-echo", "screen", "-nocite",
-                          "-nocite", "-pk", "intel", "0", "mode", "double",
+                          "-pk",       "intel", "0",    "mode",  "double", "omp",
-                          "omp", "4", "lrt", "no", "-sf", "intel"};
+                          "4",         "lrt",   "no",   "-sf",   "intel"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
     ::testing::internal::CaptureStdout();
     LAMMPS *lmp = init_lammps(argc, argv, test_config);
+
     std::string output = ::testing::internal::GetCapturedStdout();
     if (verbose) std::cout << output;
 
@@ -827,8 +799,7 @@ TEST(PairStyle, intel) {
         std::cerr << "One or more prerequisite styles with /intel suffix\n"
                      "are not available in this LAMMPS configuration:\n";
         for (auto prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }
@@ -848,8 +819,7 @@ TEST(PairStyle, intel) {
     // coulomb with tabulation. seems more like mixed precision or a bug
     for (auto post_cmd : test_config.post_commands) {
         if (post_cmd.find("pair_modify table") != std::string::npos) {
-            if (post_cmd.find("pair_modify table 0") == std::string::npos)
+            if (post_cmd.find("pair_modify table 0") == std::string::npos) epsilon *= 1000000.0;
-                epsilon *= 1000000.0;
         }
     }
 
@@ -870,8 +840,7 @@ TEST(PairStyle, intel) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "init_forces stats:" << stats << std::endl;
-        std::cerr << "init_forces stats:" << stats << std::endl;
 
     Pair *pair     = lmp->force->pair;
     double *stress = pair->virial;
@@ -882,14 +851,12 @@ TEST(PairStyle, intel) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_stress stats:" << stats << std::endl;
-        std::cerr << "init_stress stats:" << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
     EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_energy stats:" << stats << std::endl;
-        std::cerr << "init_energy stats:" << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     run_lammps(lmp);
@@ -905,8 +872,7 @@ TEST(PairStyle, intel) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "run_forces  stats:" << stats << std::endl;
-        std::cerr << "run_forces  stats:" << stats << std::endl;
 
     stress = pair->virial;
     stats.reset();
@@ -916,8 +882,7 @@ TEST(PairStyle, intel) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_stress  stats:" << stats << std::endl;
-        std::cerr << "run_stress  stats:" << stats << std::endl;
 
     stats.reset();
     int id        = lmp->modify->find_compute("sum");
@@ -926,36 +891,35 @@ TEST(PairStyle, intel) {
     EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
 
     // rebo family of pair styles will have a large error in per-atom energy for USER-INTEL
-    if (test_config.pair_style.find("rebo") != std::string::npos)
+    if (test_config.pair_style.find("rebo") != std::string::npos) epsilon *= 100000.0;
-      epsilon *= 100000.0;
 
     EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_energy  stats:" << stats << std::endl;
-        std::cerr << "run_energy  stats:" << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
-TEST(PairStyle, opt) {
+TEST(PairStyle, opt)
+{
     if (!LAMMPS::is_installed_pkg("OPT")) GTEST_SKIP();
-    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen",
+    const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "opt"};
-                          "-nocite", "-sf", "opt"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
     if (!verbose) ::testing::internal::CaptureStdout();
     LAMMPS *lmp = init_lammps(argc, argv, test_config);
-    std::string output;
+
-    if (!verbose) output = ::testing::internal::GetCapturedStdout();
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
 
     if (!lmp) {
         std::cerr << "One or more prerequisite styles with /opt suffix\n"
                      "are not available in this LAMMPS configuration:\n";
         for (auto prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }
@@ -979,8 +943,7 @@ TEST(PairStyle, opt) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "init_forces stats:" << stats << std::endl;
-        std::cerr << "init_forces stats:" << stats << std::endl;
 
     Pair *pair     = lmp->force->pair;
     double *stress = pair->virial;
@@ -991,14 +954,12 @@ TEST(PairStyle, opt) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_stress stats:" << stats << std::endl;
-        std::cerr << "init_stress stats:" << stats << std::endl;
 
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
     EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "init_energy stats:" << stats << std::endl;
-        std::cerr << "init_energy stats:" << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     run_lammps(lmp);
@@ -1014,8 +975,7 @@ TEST(PairStyle, opt) {
         EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
         EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
     }
-    if (print_stats)
+    if (print_stats) std::cerr << "run_forces  stats:" << stats << std::endl;
-        std::cerr << "run_forces  stats:" << stats << std::endl;
 
     stress = pair->virial;
     stats.reset();
@@ -1025,8 +985,7 @@ TEST(PairStyle, opt) {
     EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
     EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_stress  stats:" << stats << std::endl;
-        std::cerr << "run_stress  stats:" << stats << std::endl;
 
     stats.reset();
     int id        = lmp->modify->find_compute("sum");
@@ -1034,16 +993,17 @@ TEST(PairStyle, opt) {
     EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
     EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
     EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "run_energy  stats:" << stats << std::endl;
-        std::cerr << "run_energy  stats:" << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
-TEST(PairStyle, single) {
+TEST(PairStyle, single)
+{
     const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
@@ -1056,8 +1016,7 @@ TEST(PairStyle, single) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
         for (auto prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }
@@ -1075,8 +1034,8 @@ TEST(PairStyle, single) {
 
     Pair *pair = lmp->force->pair;
     if (!pair->single_enable) {
-        std::cerr << "Single method not available for pair style "
+        std::cerr << "Single method not available for pair style " << test_config.pair_style
-                  << test_config.pair_style << std::endl;
+                  << std::endl;
         if (!verbose) ::testing::internal::CaptureStdout();
         cleanup_lammps(lmp, test_config);
         if (!verbose) ::testing::internal::GetCapturedStdout();
@@ -1085,9 +1044,9 @@ TEST(PairStyle, single) {
 
     // The single function in EAM is different from what we assume
     // here, therefore we have to skip testing those pair styles.
-    if ((test_config.pair_style.substr(0,3) == "eam")
+    if ((test_config.pair_style.substr(0, 3) == "eam") ||
-        || ((test_config.pair_style.substr(0,6) == "hybrid")
+        ((test_config.pair_style.substr(0, 6) == "hybrid") &&
-            && (test_config.pair_style.find("eam") != std::string::npos))) {
+         (test_config.pair_style.find("eam") != std::string::npos))) {
         if (!verbose) ::testing::internal::CaptureStdout();
         cleanup_lammps(lmp, test_config);
         if (!verbose) ::testing::internal::GetCapturedStdout();
@@ -1261,18 +1220,16 @@ TEST(PairStyle, single) {
     EXPECT_FP_LE_WITH_EPS(f[idx2][0], fsingle * delx, epsilon);
     EXPECT_FP_LE_WITH_EPS(f[idx2][1], fsingle * dely, epsilon);
     EXPECT_FP_LE_WITH_EPS(f[idx2][2], fsingle * delz, epsilon);
-    if (print_stats)
+    if (print_stats) std::cerr << "single_force  stats:" << stats << std::endl;
-        std::cerr << "single_force  stats:" << stats << std::endl;
 
-    if ((test_config.pair_style.find("coul/dsf") != std::string::npos)
+    if ((test_config.pair_style.find("coul/dsf") != std::string::npos) &&
-        && (test_config.pair_style.find("coul/wolf") != std::string::npos)) {
+        (test_config.pair_style.find("coul/wolf") != std::string::npos)) {
         stats.reset();
         EXPECT_FP_LE_WITH_EPS(epair[0], esngl[0], epsilon);
         EXPECT_FP_LE_WITH_EPS(epair[1], esngl[1], epsilon);
         EXPECT_FP_LE_WITH_EPS(epair[2], esngl[2], epsilon);
         EXPECT_FP_LE_WITH_EPS(epair[3], esngl[3], epsilon);
-        if (print_stats)
+        if (print_stats) std::cerr << "single_energy  stats:" << stats << std::endl;
-            std::cerr << "single_energy  stats:" << stats << std::endl;
     } else if (print_stats)
         std::cerr << "skipping single_energy test due to self energy\n";
 
@@ -1281,8 +1238,10 @@ TEST(PairStyle, single) {
     if (!verbose) ::testing::internal::GetCapturedStdout();
 }
 
-TEST(PairStyle, extract) {
+TEST(PairStyle, extract)
+{
     const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
@@ -1294,8 +1253,7 @@ TEST(PairStyle, extract) {
         std::cerr << "One or more prerequisite styles are not available "
                      "in this LAMMPS configuration:\n";
         for (auto prerequisite : test_config.prerequisites) {
-            std::cerr << prerequisite.first << "_style "
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-                      << prerequisite.second << "\n";
         }
         GTEST_SKIP();
     }

unittest/force-styles/test_config.h

@@ -61,26 +61,13 @@ public:
     std::vector<coord_t> init_forces;
     std::vector<coord_t> run_forces;
 
-    TestConfig() : lammps_version(""),
+    TestConfig() :
-                   date_generated(""),
+        lammps_version(""), date_generated(""), basename(""), epsilon(1.0e-14), input_file(""),
-                   basename(""),
+        pair_style("zero"), bond_style("zero"), angle_style("zero"), dihedral_style("zero"),
-                   epsilon(1.0e-14),
+        improper_style("zero"), kspace_style("none"), natoms(0), init_energy(0), run_energy(0),
-                   input_file(""),
+        init_vdwl(0), run_vdwl(0), init_coul(0), run_coul(0), init_stress({0, 0, 0, 0, 0, 0}),
-                   pair_style("zero"),
+        run_stress({0, 0, 0, 0, 0, 0})
-                   bond_style("zero"),
+    {
-                   angle_style("zero"),
-                   dihedral_style("zero"),
-                   improper_style("zero"),
-                   kspace_style("none"),
-                   natoms(0),
-                   init_energy(0),
-                   run_energy(0),
-                   init_vdwl(0),
-                   run_vdwl(0),
-                   init_coul(0),
-                   run_coul(0),
-                   init_stress({0,0,0,0,0,0}),
-                   run_stress({0,0,0,0,0,0}) {
         prerequisites.clear();
         pre_commands.clear();
         post_commands.clear();

unittest/force-styles/test_config_reader.cpp

@@ -11,22 +11,22 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "test_config.h"
 #include "test_config_reader.h"
-#include "yaml_reader.h"
+#include "test_config.h"
 #include "yaml.h"
+#include "yaml_reader.h"
 
-#include <cstring>
 #include <cstdlib>
+#include <cstring>
 
-#include <string>
 #include <iostream>
 #include <sstream>
+#include <string>
 #include <utility>
 #include <vector>
 
-TestConfigReader::TestConfigReader(TestConfig & config)
+TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(config)
-        : YamlReader(), config(config) {
+{
     consumers["lammps_version"] = &TestConfigReader::lammps_version;
     consumers["date_generated"] = &TestConfigReader::date_generated;
     consumers["epsilon"]        = &TestConfigReader::epsilon;
@@ -57,7 +57,8 @@ TestConfigReader::TestConfigReader(TestConfig & config)
     consumers["equilibrium"] = &TestConfigReader::equilibrium;
 }
 
-void TestConfigReader::prerequisites(const yaml_event_t & event) {
+void TestConfigReader::prerequisites(const yaml_event_t &event)
+{
     config.prerequisites.clear();
     std::stringstream data((char *)event.data.scalar.value);
     std::string key, value;
@@ -69,7 +70,8 @@ void TestConfigReader::prerequisites(const yaml_event_t & event) {
     }
 }
 
-void TestConfigReader::pre_commands(const yaml_event_t & event) {
+void TestConfigReader::pre_commands(const yaml_event_t &event)
+{
     config.pre_commands.clear();
     std::stringstream data((char *)event.data.scalar.value);
     std::string line;
@@ -79,7 +81,8 @@ void TestConfigReader::pre_commands(const yaml_event_t & event) {
     }
 }
 
-void TestConfigReader::post_commands(const yaml_event_t & event) {
+void TestConfigReader::post_commands(const yaml_event_t &event)
+{
     config.post_commands.clear();
     std::stringstream data((char *)event.data.scalar.value);
     std::string line;
@@ -89,23 +92,28 @@ void TestConfigReader::post_commands(const yaml_event_t & event) {
     }
 }
 
-void TestConfigReader::lammps_version(const yaml_event_t & event) {
+void TestConfigReader::lammps_version(const yaml_event_t &event)
+{
     config.lammps_version = (char *)event.data.scalar.value;
 }
 
-void TestConfigReader::date_generated(const yaml_event_t & event) {
+void TestConfigReader::date_generated(const yaml_event_t &event)
+{
     config.date_generated = (char *)event.data.scalar.value;
 }
 
-void TestConfigReader::epsilon(const yaml_event_t & event) {
+void TestConfigReader::epsilon(const yaml_event_t &event)
+{
     config.epsilon = atof((char *)event.data.scalar.value);
 }
 
-void TestConfigReader::input_file(const yaml_event_t & event) {
+void TestConfigReader::input_file(const yaml_event_t &event)
+{
     config.input_file = (char *)event.data.scalar.value;
 }
 
-void TestConfigReader::extract(const yaml_event_t & event) {
+void TestConfigReader::extract(const yaml_event_t &event)
+{
     config.extract.clear();
     std::stringstream data((char *)event.data.scalar.value);
     std::string name;
@@ -117,29 +125,29 @@ void TestConfigReader::extract(const yaml_event_t & event) {
     }
 }
 
-void TestConfigReader::natoms(const yaml_event_t & event) {
+void TestConfigReader::natoms(const yaml_event_t &event)
+{
     config.natoms = atoi((char *)event.data.scalar.value);
 }
 
-void TestConfigReader::init_stress(const yaml_event_t & event) {
+void TestConfigReader::init_stress(const yaml_event_t &event)
+{
     stress_t stress;
-    sscanf((char *)event.data.scalar.value,
+    sscanf((char *)event.data.scalar.value, "%lg %lg %lg %lg %lg %lg", &stress.xx, &stress.yy,
-           "%lg %lg %lg %lg %lg %lg",
+           &stress.zz, &stress.xy, &stress.xz, &stress.yz);
-           &stress.xx, &stress.yy, &stress.zz,
-           &stress.xy, &stress.xz, &stress.yz);
     config.init_stress = stress;
 }
 
-void TestConfigReader::run_stress(const yaml_event_t & event) {
+void TestConfigReader::run_stress(const yaml_event_t &event)
+{
     stress_t stress;
-    sscanf((char *)event.data.scalar.value,
+    sscanf((char *)event.data.scalar.value, "%lg %lg %lg %lg %lg %lg", &stress.xx, &stress.yy,
-           "%lg %lg %lg %lg %lg %lg",
+           &stress.zz, &stress.xy, &stress.xz, &stress.yz);
-           &stress.xx, &stress.yy, &stress.zz,
-           &stress.xy, &stress.xz, &stress.yz);
     config.run_stress = stress;
 }
 
-void TestConfigReader::init_forces(const yaml_event_t & event) {
+void TestConfigReader::init_forces(const yaml_event_t &event)
+{
     config.init_forces.clear();
     config.init_forces.resize(config.natoms + 1);
     std::stringstream data((const char *)event.data.scalar.value);
@@ -153,7 +161,8 @@ void TestConfigReader::init_forces(const yaml_event_t & event) {
     }
 }
 
-void TestConfigReader::run_forces(const yaml_event_t & event) {
+void TestConfigReader::run_forces(const yaml_event_t &event)
+{
     config.run_forces.clear();
     config.run_forces.resize(config.natoms + 1);
     std::stringstream data((char *)event.data.scalar.value);
@@ -167,11 +176,13 @@ void TestConfigReader::run_forces(const yaml_event_t & event) {
     }
 }
 
-void TestConfigReader::pair_style(const yaml_event_t & event) {
+void TestConfigReader::pair_style(const yaml_event_t &event)
+{
     config.pair_style = (char *)event.data.scalar.value;
 }
 
-void TestConfigReader::pair_coeff(const yaml_event_t & event) {
+void TestConfigReader::pair_coeff(const yaml_event_t &event)
+{
     config.pair_coeff.clear();
     std::stringstream data((char *)event.data.scalar.value);
     std::string line;
@@ -181,11 +192,13 @@ void TestConfigReader::pair_coeff(const yaml_event_t & event) {
     }
 }
 
-void TestConfigReader::bond_style(const yaml_event_t & event) {
+void TestConfigReader::bond_style(const yaml_event_t &event)
+{
     config.bond_style = (char *)event.data.scalar.value;
 }
 
-void TestConfigReader::bond_coeff(const yaml_event_t & event) {
+void TestConfigReader::bond_coeff(const yaml_event_t &event)
+{
     config.bond_coeff.clear();
     std::stringstream data((char *)event.data.scalar.value);
     std::string line;
@@ -195,11 +208,13 @@ void TestConfigReader::bond_coeff(const yaml_event_t & event) {
     }
 }
 
-void TestConfigReader::angle_style(const yaml_event_t & event) {
+void TestConfigReader::angle_style(const yaml_event_t &event)
+{
     config.angle_style = (char *)event.data.scalar.value;
 }
 
-void TestConfigReader::angle_coeff(const yaml_event_t & event) {
+void TestConfigReader::angle_coeff(const yaml_event_t &event)
+{
     config.angle_coeff.clear();
     std::stringstream data((char *)event.data.scalar.value);
     std::string line;
@@ -209,7 +224,8 @@ void TestConfigReader::angle_coeff(const yaml_event_t & event) {
     }
 }
 
-void TestConfigReader::equilibrium(const yaml_event_t & event) {
+void TestConfigReader::equilibrium(const yaml_event_t &event)
+{
     std::stringstream data((char *)event.data.scalar.value);
     config.equilibrium.clear();
     double value;
@@ -222,27 +238,32 @@ void TestConfigReader::equilibrium(const yaml_event_t & event) {
     }
 }
 
-void TestConfigReader::init_vdwl(const yaml_event_t & event) {
+void TestConfigReader::init_vdwl(const yaml_event_t &event)
+{
     config.init_vdwl = atof((char *)event.data.scalar.value);
 }
 
-void TestConfigReader::init_coul(const yaml_event_t & event) {
+void TestConfigReader::init_coul(const yaml_event_t &event)
+{
     config.init_coul = atof((char *)event.data.scalar.value);
 }
 
-void TestConfigReader::run_vdwl(const yaml_event_t & event) {
+void TestConfigReader::run_vdwl(const yaml_event_t &event)
+{
     config.run_vdwl = atof((char *)event.data.scalar.value);
 }
 
-void TestConfigReader::run_coul(const yaml_event_t & event) {
+void TestConfigReader::run_coul(const yaml_event_t &event)
+{
     config.run_coul = atof((char *)event.data.scalar.value);
 }
 
-void TestConfigReader::init_energy(const yaml_event_t & event) {
+void TestConfigReader::init_energy(const yaml_event_t &event)
+{
     config.init_energy = atof((char *)event.data.scalar.value);
 }
 
-void TestConfigReader::run_energy(const yaml_event_t & event) {
+void TestConfigReader::run_energy(const yaml_event_t &event)
+{
     config.run_energy = atof((char *)event.data.scalar.value);
 }
-

unittest/force-styles/test_config_reader.h

@@ -14,6 +14,7 @@
 #ifndef TEST_CONFIG_READER_H
 #define TEST_CONFIG_READER_H
 
+#include "test_config.h"
 #include "yaml_reader.h"
 
 class TestConfigReader : public YamlReader<TestConfigReader> {

unittest/force-styles/test_error_stats.cpp

@@ -5,8 +5,9 @@
 
 // include the implementation since ErrorStats is a standalone class
 // this way we don't have to link against the style_tests and lammps libs
-
 #include "error_stats.cpp"
+#include "fmtlib_format.cpp"
+#include "fmtlib_os.cpp"
 
 TEST(ErrorStats, test)
 {
@@ -25,7 +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");
+    ASSERT_EQ(out.str(), "Average:  5.800e-01 StdDev:  7.305e-01 MaxErr:  2.000e+00 @ item: 3.0");
 
     stats.reset();
     ASSERT_DOUBLE_EQ(stats.avg(), 0.0);

unittest/force-styles/test_main.cpp

@@ -16,16 +16,15 @@
 #include "test_config_reader.h"
 #include "gtest/gtest.h"
 
-#include <mpi.h>
 #include <cstring>
 #include <iostream>
+#include <mpi.h>
 
 // common read_yaml_file function
 bool read_yaml_file(const char *infile, TestConfig &config)
 {
     auto reader = TestConfigReader(config);
-    if (reader.parse_file(infile))
+    if (reader.parse_file(infile)) return false;
-        return false;
 
     config.basename = reader.get_basename();
     return true;

unittest/force-styles/yaml_reader.h

@@ -17,9 +17,9 @@
 #include "yaml.h"
 
 #include <cstdio>
+#include <iostream>
 #include <map>
 #include <string>
-#include <iostream>
 
 template <typename ConsumerClass> class YamlReader {
 private:
@@ -46,7 +46,8 @@ public:
 
     std::string get_basename() const { return basename; }
 
-    int parse_file(const std::string & infile) {
+    int parse_file(const std::string &infile)
+    {
         basename          = infile;
         std::size_t found = basename.rfind(".yaml");
         if (found > 0) basename = basename.substr(0, found);
@@ -58,8 +59,8 @@ public:
         yaml_event_t event;
 
         if (!fp) {
-            std::cerr << "Cannot open yaml file '" << infile
+            std::cerr << "Cannot open yaml file '" << infile << "': " << strerror(errno)
-                      << "': " << strerror(errno) << std::endl;
+                      << std::endl;
             return 1;
         }
         yaml_parser_initialize(&parser);
@@ -76,8 +77,8 @@ public:
 
             if (accepted) {
                 if (!consume_key_value(key, event)) {
-                    std::cerr << "Ignoring unknown key/value pair: " << key
+                    std::cerr << "Ignoring unknown key/value pair: " << key << " = "
-                              << " = " << event.data.scalar.value << std::endl;
+                              << event.data.scalar.value << std::endl;
                 }
             }
             yaml_event_delete(&event);
@@ -89,7 +90,8 @@ public:
     }
 
 protected:
-    bool consume_key_value(const std::string & key, const yaml_event_t & event) {
+    bool consume_key_value(const std::string &key, const yaml_event_t &event)
+    {
         auto it                 = consumers.find(key);
         ConsumerClass *consumer = dynamic_cast<ConsumerClass *>(this);
 
@@ -106,7 +108,8 @@ protected:
         return false;
     }
 
-    bool consume_event(yaml_event_t & event) {
+    bool consume_event(yaml_event_t &event)
+    {
         accepted = false;
         switch (state) {
             case START:
@@ -144,8 +147,7 @@ protected:
                         break;
                     default:
                         std::cerr << "UNHANDLED YAML EVENT (key): " << event.type
-                              << "\nVALUE: " << event.data.scalar.value
+                                  << "\nVALUE: " << event.data.scalar.value << std::endl;
-                              << std::endl;
                         state = ERROR;
                         break;
                 }
@@ -159,8 +161,7 @@ protected:
                         break;
                     default:
                         std::cerr << "UNHANDLED YAML EVENT (value): " << event.type
-                              << "\nVALUE: " << event.data.scalar.value
+                                  << "\nVALUE: " << event.data.scalar.value << std::endl;
-                              << std::endl;
                         state = ERROR;
                         break;
                 }

unittest/force-styles/yaml_writer.cpp

@@ -14,10 +14,11 @@
 #include "yaml_writer.h"
 #include "yaml.h"
 
-#include <string>
 #include <cstdio>
+#include <string>
 
-YamlWriter::YamlWriter(const char * outfile) {
+YamlWriter::YamlWriter(const char *outfile)
+{
     yaml_emitter_initialize(&emitter);
     fp = fopen(outfile, "w");
     if (!fp) {
@@ -31,13 +32,13 @@ YamlWriter::YamlWriter(const char * outfile) {
     yaml_emitter_emit(&emitter, &event);
     yaml_document_start_event_initialize(&event, NULL, NULL, NULL, 0);
     yaml_emitter_emit(&emitter, &event);
-    yaml_mapping_start_event_initialize(&event, NULL,
+    yaml_mapping_start_event_initialize(&event, NULL, (yaml_char_t *)YAML_MAP_TAG, 1,
-                                        (yaml_char_t *)YAML_MAP_TAG,
+                                        YAML_ANY_MAPPING_STYLE);
-                                        1, YAML_ANY_MAPPING_STYLE);
     yaml_emitter_emit(&emitter, &event);
 }
 
-YamlWriter::~YamlWriter() {
+YamlWriter::~YamlWriter()
+{
     yaml_mapping_end_event_initialize(&event);
     yaml_emitter_emit(&emitter, &event);
     yaml_document_end_event_initialize(&event, 0);
@@ -48,84 +49,65 @@ YamlWriter::~YamlWriter() {
     fclose(fp);
 }
 
-void YamlWriter::emit(const std::string &key, const double value) {
+void YamlWriter::emit(const std::string &key, const double value)
-    yaml_scalar_event_initialize(&event, NULL,
+{
-                                 (yaml_char_t *)YAML_STR_TAG,
+    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
-                                 (yaml_char_t *) key.c_str(),
+                                 (yaml_char_t *)key.c_str(), key.size(), 1, 0,
-                                 key.size(), 1, 0,
                                  YAML_PLAIN_SCALAR_STYLE);
     yaml_emitter_emit(&emitter, &event);
     char buf[256];
     snprintf(buf, 256, "%.15g", value);
-    yaml_scalar_event_initialize(&event, NULL,
+    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG, (yaml_char_t *)buf,
-                                 (yaml_char_t *)YAML_STR_TAG,
+                                 strlen(buf), 1, 0, YAML_PLAIN_SCALAR_STYLE);
-                                 (yaml_char_t *)buf,
-                                 strlen(buf), 1, 0,
-                                 YAML_PLAIN_SCALAR_STYLE);
     yaml_emitter_emit(&emitter, &event);
 }
 
-void YamlWriter::emit(const std::string &key, const long value) {
+void YamlWriter::emit(const std::string &key, const long value)
-    yaml_scalar_event_initialize(&event, NULL,
+{
-                                 (yaml_char_t *)YAML_STR_TAG,
+    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
-                                 (yaml_char_t *) key.c_str(),
+                                 (yaml_char_t *)key.c_str(), key.size(), 1, 0,
-                                 key.size(), 1, 0,
                                  YAML_PLAIN_SCALAR_STYLE);
     yaml_emitter_emit(&emitter, &event);
     char buf[256];
     snprintf(buf, 256, "%ld", value);
-    yaml_scalar_event_initialize(&event, NULL,
+    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG, (yaml_char_t *)buf,
-                                 (yaml_char_t *)YAML_STR_TAG,
+                                 strlen(buf), 1, 0, YAML_PLAIN_SCALAR_STYLE);
-                                 (yaml_char_t *)buf,
-                                 strlen(buf), 1, 0,
-                                 YAML_PLAIN_SCALAR_STYLE);
     yaml_emitter_emit(&emitter, &event);
 }
 
-void YamlWriter::emit(const std::string &key, const int value) {
+void YamlWriter::emit(const std::string &key, const int value)
-    yaml_scalar_event_initialize(&event, NULL,
+{
-                                 (yaml_char_t *)YAML_STR_TAG,
+    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
-                                 (yaml_char_t *) key.c_str(),
+                                 (yaml_char_t *)key.c_str(), key.size(), 1, 0,
-                                 key.size(), 1, 0,
                                  YAML_PLAIN_SCALAR_STYLE);
     yaml_emitter_emit(&emitter, &event);
     char buf[256];
     snprintf(buf, 256, "%d", value);
-    yaml_scalar_event_initialize(&event, NULL,
+    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG, (yaml_char_t *)buf,
-                                 (yaml_char_t *)YAML_STR_TAG,
+                                 strlen(buf), 1, 0, YAML_PLAIN_SCALAR_STYLE);
-                                 (yaml_char_t *)buf,
-                                 strlen(buf), 1, 0,
-                                 YAML_PLAIN_SCALAR_STYLE);
     yaml_emitter_emit(&emitter, &event);
 }
 
 void YamlWriter::emit(const std::string &key, const std::string &value)
 {
-    yaml_scalar_event_initialize(&event, NULL,
+    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
-                                 (yaml_char_t *)YAML_STR_TAG,
+                                 (yaml_char_t *)key.c_str(), key.size(), 1, 0,
-                                 (yaml_char_t *) key.c_str(),
-                                 key.size(), 1, 0,
                                  YAML_PLAIN_SCALAR_STYLE);
     yaml_emitter_emit(&emitter, &event);
-    yaml_scalar_event_initialize(&event, NULL,
+    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
-                                 (yaml_char_t *)YAML_STR_TAG,
+                                 (yaml_char_t *)value.c_str(), value.size(), 1, 0,
-                                 (yaml_char_t *)value.c_str(),
-                                 value.size(), 1, 0,
                                  YAML_PLAIN_SCALAR_STYLE);
     yaml_emitter_emit(&emitter, &event);
 }
 
-void YamlWriter::emit_block(const std::string &key, const std::string &value) {
+void YamlWriter::emit_block(const std::string &key, const std::string &value)
-    yaml_scalar_event_initialize(&event, NULL,
+{
-                                 (yaml_char_t *)YAML_STR_TAG,
+    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
-                                 (yaml_char_t *) key.c_str(),
+                                 (yaml_char_t *)key.c_str(), key.size(), 1, 0,
-                                 key.size(), 1, 0,
                                  YAML_PLAIN_SCALAR_STYLE);
     yaml_emitter_emit(&emitter, &event);
-    yaml_scalar_event_initialize(&event, NULL,
+    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
-                                 (yaml_char_t *)YAML_STR_TAG,
+                                 (yaml_char_t *)value.c_str(), value.size(), 1, 0,
-                                 (yaml_char_t *)value.c_str(),
-                                 value.size(), 1, 0,
                                  YAML_LITERAL_SCALAR_STYLE);
     yaml_emitter_emit(&emitter, &event);
 }

unittest/formats/test_eim_potential_file_reader.cpp

@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "gmock/gmock.h"
+#include "MANYBODY/pair_eim.h"
-#include "gtest/gtest.h"
 #include "lammps.h"
 #include "utils.h"
-#include "MANYBODY/pair_eim.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
 
 #include <mpi.h>
 
@@ -27,8 +27,10 @@ protected:
     PairEIM::Setfl setfl;
     static const int nelements = 9;
 
-    void SetUp() override {
+    void SetUp() override
-        const char *args[] = {"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite" };
+    {
+        const char *args[] = {
+            "PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite"};
         char **argv = (char **)args;
         int argc    = sizeof(args) / sizeof(char *);
         ::testing::internal::CaptureStdout();
@@ -59,7 +61,8 @@ protected:
         setfl.tp         = new int[npair];
     }
 
-    void TearDown() override {
+    void TearDown() override
+    {
         delete[] setfl.ielement;
         delete[] setfl.mass;
         delete[] setfl.negativity;
@@ -88,7 +91,8 @@ protected:
     }
 };
 
-TEST_F(EIMPotentialFileReaderTest, global_line) {
+TEST_F(EIMPotentialFileReaderTest, global_line)
+{
     ::testing::internal::CaptureStdout();
     EIMPotentialFileReader reader(lmp, "ffield.eim");
     ::testing::internal::GetCapturedStdout();
@@ -99,7 +103,8 @@ TEST_F(EIMPotentialFileReaderTest, global_line) {
     ASSERT_DOUBLE_EQ(setfl.rsmall, 1.645);
 }
 
-TEST_F(EIMPotentialFileReaderTest, element_line_sequential) {
+TEST_F(EIMPotentialFileReaderTest, element_line_sequential)
+{
     ::testing::internal::CaptureStdout();
     EIMPotentialFileReader reader(lmp, "ffield.eim");
     ::testing::internal::GetCapturedStdout();
@@ -123,7 +128,8 @@ TEST_F(EIMPotentialFileReaderTest, element_line_sequential) {
     ASSERT_DOUBLE_EQ(setfl.q0[1], 0.0000e+00);
 }
 
-TEST_F(EIMPotentialFileReaderTest, element_line_random) {
+TEST_F(EIMPotentialFileReaderTest, element_line_random)
+{
     ::testing::internal::CaptureStdout();
     EIMPotentialFileReader reader(lmp, "ffield.eim");
     ::testing::internal::GetCapturedStdout();
@@ -138,7 +144,8 @@ TEST_F(EIMPotentialFileReaderTest, element_line_random) {
     ASSERT_DOUBLE_EQ(setfl.q0[0], 0.0000e+00);
 }
 
-TEST_F(EIMPotentialFileReaderTest, pair_line) {
+TEST_F(EIMPotentialFileReaderTest, pair_line)
+{
     ::testing::internal::CaptureStdout();
     EIMPotentialFileReader reader(lmp, "ffield.eim");
     ::testing::internal::GetCapturedStdout();
@@ -160,7 +167,8 @@ TEST_F(EIMPotentialFileReaderTest, pair_line) {
     ASSERT_EQ(setfl.tp[0], 1);
 }
 
-TEST_F(EIMPotentialFileReaderTest, pair_identical) {
+TEST_F(EIMPotentialFileReaderTest, pair_identical)
+{
     ::testing::internal::CaptureStdout();
     EIMPotentialFileReader reader(lmp, "ffield.eim");
     ::testing::internal::GetCapturedStdout();

unittest/formats/test_potential_file_reader.cpp

@@ -11,23 +11,23 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-#include "potential_file_reader.h"
-#include "lammps.h"
-#include "utils.h"
-#include "MANYBODY/pair_sw.h"
 #include "MANYBODY/pair_comb.h"
 #include "MANYBODY/pair_comb3.h"
+#include "MANYBODY/pair_eim.h"
+#include "MANYBODY/pair_gw.h"
+#include "MANYBODY/pair_gw_zbl.h"
+#include "MANYBODY/pair_nb3b_harmonic.h"
+#include "MANYBODY/pair_sw.h"
 #include "MANYBODY/pair_tersoff.h"
 #include "MANYBODY/pair_tersoff_mod.h"
 #include "MANYBODY/pair_tersoff_mod_c.h"
 #include "MANYBODY/pair_tersoff_zbl.h"
-#include "MANYBODY/pair_gw.h"
-#include "MANYBODY/pair_gw_zbl.h"
-#include "MANYBODY/pair_nb3b_harmonic.h"
 #include "MANYBODY/pair_vashishta.h"
-#include "MANYBODY/pair_eim.h"
+#include "lammps.h"
+#include "potential_file_reader.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
 
 #include <mpi.h>
 
@@ -49,8 +49,10 @@ class PotentialFileReaderTest : public ::testing::Test {
 protected:
     LAMMPS *lmp;
 
-    void SetUp() override {
+    void SetUp() override
-        const char *args[] = {"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite" };
+    {
+        const char *args[] = {
+            "PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite"};
         char **argv = (char **)args;
         int argc    = sizeof(args) / sizeof(char *);
         ::testing::internal::CaptureStdout();
@@ -58,14 +60,16 @@ protected:
         ::testing::internal::GetCapturedStdout();
     }
 
-    void TearDown() override {
+    void TearDown() override
+    {
         ::testing::internal::CaptureStdout();
         delete lmp;
         ::testing::internal::GetCapturedStdout();
     }
 };
 
-TEST_F(PotentialFileReaderTest, Si) {
+TEST_F(PotentialFileReaderTest, Si)
+{
     ::testing::internal::CaptureStdout();
     PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber");
     ::testing::internal::GetCapturedStdout();
@@ -74,7 +78,8 @@ TEST_F(PotentialFileReaderTest, Si) {
     ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
 }
 
-TEST_F(PotentialFileReaderTest, Comb) {
+TEST_F(PotentialFileReaderTest, Comb)
+{
     ::testing::internal::CaptureStdout();
     PotentialFileReader reader(lmp, "ffield.comb", "COMB");
     ::testing::internal::GetCapturedStdout();
@@ -83,7 +88,8 @@ TEST_F(PotentialFileReaderTest, Comb) {
     ASSERT_EQ(utils::count_words(line), PairComb::NPARAMS_PER_LINE);
 }
 
-TEST_F(PotentialFileReaderTest, Comb3) {
+TEST_F(PotentialFileReaderTest, Comb3)
+{
     ::testing::internal::CaptureStdout();
     PotentialFileReader reader(lmp, "ffield.comb3", "COMB3");
     ::testing::internal::GetCapturedStdout();
@@ -92,7 +98,8 @@ TEST_F(PotentialFileReaderTest, Comb3) {
     ASSERT_EQ(utils::count_words(line), PairComb3::NPARAMS_PER_LINE);
 }
 
-TEST_F(PotentialFileReaderTest, Tersoff) {
+TEST_F(PotentialFileReaderTest, Tersoff)
+{
     ::testing::internal::CaptureStdout();
     PotentialFileReader reader(lmp, "Si.tersoff", "Tersoff");
     ::testing::internal::GetCapturedStdout();
@@ -101,7 +108,8 @@ TEST_F(PotentialFileReaderTest, Tersoff) {
     ASSERT_EQ(utils::count_words(line), PairTersoff::NPARAMS_PER_LINE);
 }
 
-TEST_F(PotentialFileReaderTest, TersoffMod) {
+TEST_F(PotentialFileReaderTest, TersoffMod)
+{
     ::testing::internal::CaptureStdout();
     PotentialFileReader reader(lmp, "Si.tersoff.mod", "Tersoff/Mod");
     ::testing::internal::GetCapturedStdout();
@@ -110,7 +118,8 @@ TEST_F(PotentialFileReaderTest, TersoffMod) {
     ASSERT_EQ(utils::count_words(line), PairTersoffMOD::NPARAMS_PER_LINE);
 }
 
-TEST_F(PotentialFileReaderTest, TersoffModC) {
+TEST_F(PotentialFileReaderTest, TersoffModC)
+{
     ::testing::internal::CaptureStdout();
     PotentialFileReader reader(lmp, "Si.tersoff.modc", "Tersoff/ModC");
     ::testing::internal::GetCapturedStdout();
@@ -119,7 +128,8 @@ TEST_F(PotentialFileReaderTest, TersoffModC) {
     ASSERT_EQ(utils::count_words(line), PairTersoffMODC::NPARAMS_PER_LINE);
 }
 
-TEST_F(PotentialFileReaderTest, TersoffZBL) {
+TEST_F(PotentialFileReaderTest, TersoffZBL)
+{
     ::testing::internal::CaptureStdout();
     PotentialFileReader reader(lmp, "SiC.tersoff.zbl", "Tersoff/ZBL");
     ::testing::internal::GetCapturedStdout();
@@ -128,7 +138,8 @@ TEST_F(PotentialFileReaderTest, TersoffZBL) {
     ASSERT_EQ(utils::count_words(line), PairTersoffZBL::NPARAMS_PER_LINE);
 }
 
-TEST_F(PotentialFileReaderTest, GW) {
+TEST_F(PotentialFileReaderTest, GW)
+{
     ::testing::internal::CaptureStdout();
     PotentialFileReader reader(lmp, "SiC.gw", "GW");
     ::testing::internal::GetCapturedStdout();
@@ -137,7 +148,8 @@ TEST_F(PotentialFileReaderTest, GW) {
     ASSERT_EQ(utils::count_words(line), PairGW::NPARAMS_PER_LINE);
 }
 
-TEST_F(PotentialFileReaderTest, GWZBL) {
+TEST_F(PotentialFileReaderTest, GWZBL)
+{
     ::testing::internal::CaptureStdout();
     PotentialFileReader reader(lmp, "SiC.gw.zbl", "GW/ZBL");
     ::testing::internal::GetCapturedStdout();
@@ -146,7 +158,8 @@ TEST_F(PotentialFileReaderTest, GWZBL) {
     ASSERT_EQ(utils::count_words(line), PairGWZBL::NPARAMS_PER_LINE);
 }
 
-TEST_F(PotentialFileReaderTest, Nb3bHarmonic) {
+TEST_F(PotentialFileReaderTest, Nb3bHarmonic)
+{
     ::testing::internal::CaptureStdout();
     PotentialFileReader reader(lmp, "MOH.nb3b.harmonic", "NB3B Harmonic");
     ::testing::internal::GetCapturedStdout();
@@ -155,7 +168,8 @@ TEST_F(PotentialFileReaderTest, Nb3bHarmonic) {
     ASSERT_EQ(utils::count_words(line), PairNb3bHarmonic::NPARAMS_PER_LINE);
 }
 
-TEST_F(PotentialFileReaderTest, Vashishta) {
+TEST_F(PotentialFileReaderTest, Vashishta)
+{
     ::testing::internal::CaptureStdout();
     PotentialFileReader reader(lmp, "SiC.vashishta", "Vashishta");
     ::testing::internal::GetCapturedStdout();

unittest/utils/test_fmtlib.cpp

@@ -11,37 +11,41 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "lmptype.h"
-#include "gtest/gtest.h"
-#include "gmock/gmock.h"
 #include "fmt/format.h"
-#include <string>
+#include "lmptype.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
 #include <exception>
+#include <string>
 
 using namespace LAMMPS_NS;
 using ::testing::Eq;
 
 // this tests a subset of {fmt} that is most relevant to LAMMPS
 
-TEST(FmtLib, insert_string) {
+TEST(FmtLib, insert_string)
+{
     const char val[] = "word";
     auto text        = fmt::format("word {}", val);
     ASSERT_THAT(text, Eq("word word"));
 }
 
-TEST(FmtLib, insert_int) {
+TEST(FmtLib, insert_int)
+{
     const int val = 333;
     auto text     = fmt::format("word {}", val);
     ASSERT_THAT(text, Eq("word 333"));
 }
 
-TEST(FmtLib, insert_neg_int) {
+TEST(FmtLib, insert_neg_int)
+{
     const int val = -333;
     auto text     = fmt::format("word {}", val);
     ASSERT_THAT(text, Eq("word -333"));
 }
 
-TEST(FmtLib, insert_bigint) {
+TEST(FmtLib, insert_bigint)
+{
 #if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
     const bigint val = 9945234592L;
     auto text        = fmt::format("word {}", val);
@@ -51,7 +55,8 @@ TEST(FmtLib, insert_bigint) {
 #endif
 }
 
-TEST(FmtLib, insert_neg_bigint) {
+TEST(FmtLib, insert_neg_bigint)
+{
 #if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
     const bigint val = -9945234592L;
     auto text        = fmt::format("word {}", val);
@@ -61,7 +66,8 @@ TEST(FmtLib, insert_neg_bigint) {
 #endif
 }
 
-TEST(FmtLib, insert_tagint) {
+TEST(FmtLib, insert_tagint)
+{
 #if defined(LAMMPS_BIGBIG)
     const tagint val = 9945234592L;
     auto text        = fmt::format("word {}", val);
@@ -71,7 +77,8 @@ TEST(FmtLib, insert_tagint) {
 #endif
 }
 
-TEST(FmtLib, insert_neg_tagint) {
+TEST(FmtLib, insert_neg_tagint)
+{
 #if defined(LAMMPS_BIGBIG)
     const tagint val = -9945234592L;
     auto text        = fmt::format("word {}", val);
@@ -81,7 +88,8 @@ TEST(FmtLib, insert_neg_tagint) {
 #endif
 }
 
-TEST(FmtLib, insert_imageint) {
+TEST(FmtLib, insert_imageint)
+{
 #if defined(LAMMPS_BIGBIG)
     const imageint val = 9945234592L;
     auto text          = fmt::format("word {}", val);
@@ -91,7 +99,8 @@ TEST(FmtLib, insert_imageint) {
 #endif
 }
 
-TEST(FmtLib, insert_neg_imageint) {
+TEST(FmtLib, insert_neg_imageint)
+{
 #if defined(LAMMPS_BIGBIG)
     const imageint val = -9945234592L;
     auto text          = fmt::format("word {}", val);
@@ -101,24 +110,28 @@ TEST(FmtLib, insert_neg_imageint) {
 #endif
 }
 
-TEST(FmtLib, insert_double) {
+TEST(FmtLib, insert_double)
+{
     const double val = 1.5;
     auto text        = fmt::format("word {}", val);
     ASSERT_THAT(text, Eq("word 1.5"));
 }
 
-TEST(FmtLib, insert_neg_double) {
+TEST(FmtLib, insert_neg_double)
+{
     const double val = -1.5;
     auto text        = fmt::format("word {}", val);
     ASSERT_THAT(text, Eq("word -1.5"));
 }
 
-TEST(FmtLib, int_for_double) {
+TEST(FmtLib, int_for_double)
+{
     const double val = -1.5;
     ASSERT_THROW(fmt::format("word {:d}", val), std::exception);
 }
 
-TEST(FmtLib, double_for_int) {
+TEST(FmtLib, double_for_int)
+{
     const int val = 15;
     ASSERT_THROW(fmt::format("word {:g}", val), std::exception);
 }

unittest/utils/test_tokenizer.cpp

@@ -11,100 +11,117 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "gtest/gtest.h"
-#include "gmock/gmock.h"
 #include "tokenizer.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
 
 using namespace LAMMPS_NS;
 using ::testing::Eq;
 
-TEST(Tokenizer, empty_string) {
+TEST(Tokenizer, empty_string)
+{
     Tokenizer t("", " ");
     ASSERT_EQ(t.count(), 0);
 }
 
-TEST(Tokenizer, whitespace_only) {
+TEST(Tokenizer, whitespace_only)
+{
     Tokenizer t("    ", " ");
     ASSERT_EQ(t.count(), 0);
 }
 
-TEST(Tokenizer, single_word) {
+TEST(Tokenizer, single_word)
+{
     Tokenizer t("test", " ");
     ASSERT_EQ(t.count(), 1);
 }
 
-TEST(Tokenizer, two_words) {
+TEST(Tokenizer, two_words)
+{
     Tokenizer t("test word", " ");
     ASSERT_EQ(t.count(), 2);
 }
 
-TEST(Tokenizer, prefix_separators) {
+TEST(Tokenizer, prefix_separators)
+{
     Tokenizer t("  test word", " ");
     ASSERT_EQ(t.count(), 2);
 }
 
-TEST(Tokenizer, postfix_separators) {
+TEST(Tokenizer, postfix_separators)
+{
     Tokenizer t("test word   ", " ");
     ASSERT_EQ(t.count(), 2);
 }
 
-TEST(Tokenizer, iterate_words) {
+TEST(Tokenizer, iterate_words)
+{
     Tokenizer t("  test word   ", " ");
     ASSERT_THAT(t.next(), Eq("test"));
     ASSERT_THAT(t.next(), Eq("word"));
     ASSERT_EQ(t.count(), 2);
 }
 
-TEST(Tokenizer, default_separators) {
+TEST(Tokenizer, default_separators)
+{
     Tokenizer t(" \r\n test \t word \f");
     ASSERT_THAT(t.next(), Eq("test"));
     ASSERT_THAT(t.next(), Eq("word"));
     ASSERT_EQ(t.count(), 2);
 }
 
-TEST(Tokenizer, as_vector) {
+TEST(Tokenizer, as_vector)
+{
     Tokenizer t(" \r\n test \t word \f");
     std::vector<std::string> list = t.as_vector();
     ASSERT_THAT(list[0], Eq("test"));
     ASSERT_THAT(list[1], Eq("word"));
 }
 
-TEST(ValueTokenizer, empty_string) {
+TEST(ValueTokenizer, empty_string)
+{
     ValueTokenizer values("");
     ASSERT_FALSE(values.has_next());
 }
 
-TEST(ValueTokenizer, bad_integer) {
+TEST(ValueTokenizer, bad_integer)
+{
     ValueTokenizer values("f10");
     ASSERT_THROW(values.next_int(), InvalidIntegerException);
 }
 
-TEST(ValueTokenizer, bad_double) {
+TEST(ValueTokenizer, bad_double)
+{
     ValueTokenizer values("1a.0");
     ASSERT_THROW(values.next_double(), InvalidFloatException);
 }
 
-TEST(ValueTokenizer, valid_int) {
+TEST(ValueTokenizer, valid_int)
+{
     ValueTokenizer values("10");
     ASSERT_EQ(values.next_int(), 10);
 }
 
-TEST(ValueTokenizer, valid_tagint) {
+TEST(ValueTokenizer, valid_tagint)
+{
     ValueTokenizer values("42");
     ASSERT_EQ(values.next_tagint(), 42);
 }
 
-TEST(ValueTokenizer, valid_bigint) {
+TEST(ValueTokenizer, valid_bigint)
+{
     ValueTokenizer values("42");
     ASSERT_EQ(values.next_bigint(), 42);
 }
 
-TEST(ValueTokenizer, valid_double) {
+TEST(ValueTokenizer, valid_double)
+{
     ValueTokenizer values("3.14");
     ASSERT_DOUBLE_EQ(values.next_double(), 3.14);
 }
 
-TEST(ValueTokenizer, valid_double_with_exponential) {
+TEST(ValueTokenizer, valid_double_with_exponential)
+{
     ValueTokenizer values("3.14e22");
     ASSERT_DOUBLE_EQ(values.next_double(), 3.14e22);
 }

unittest/utils/test_utils.cpp

@@ -11,215 +11,265 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "gtest/gtest.h"
-#include "gmock/gmock.h"
 #include "utils.h"
-#include <string>
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
 #include <cerrno>
 #include <cstdio>
 #include <cstdlib>
+#include <string>
 
 using namespace LAMMPS_NS;
 using ::testing::Eq;
 
-TEST(Utils, trim_comment) {
+TEST(Utils, trim_comment)
+{
     auto trimmed = utils::trim_comment("some text # comment");
     ASSERT_THAT(trimmed, Eq("some text "));
 }
 
-TEST(Utils, count_words) {
+TEST(Utils, count_words)
+{
     ASSERT_EQ(utils::count_words("some text # comment"), 4);
 }
 
-TEST(Utils, count_words_non_default) {
+TEST(Utils, count_words_non_default)
+{
     ASSERT_EQ(utils::count_words("some text # comment", " #"), 3);
 }
 
-TEST(Utils, trim_and_count_words) {
+TEST(Utils, trim_and_count_words)
+{
     ASSERT_EQ(utils::trim_and_count_words("some text # comment"), 2);
 }
 
-TEST(Utils, count_words_with_extra_spaces) {
+TEST(Utils, count_words_with_extra_spaces)
+{
     ASSERT_EQ(utils::count_words("   some text # comment   "), 4);
 }
 
-TEST(Utils, valid_integer1) {
+TEST(Utils, valid_integer1)
+{
     ASSERT_TRUE(utils::is_integer("10"));
 }
 
-TEST(Utils, valid_integer2) {
+TEST(Utils, valid_integer2)
+{
     ASSERT_TRUE(utils::is_integer("-10"));
 }
 
-TEST(Utils, valid_integer3) {
+TEST(Utils, valid_integer3)
+{
     ASSERT_TRUE(utils::is_integer("+10"));
 }
 
-TEST(Utils, valid_double1) {
+TEST(Utils, valid_double1)
+{
     ASSERT_TRUE(utils::is_double("10.0"));
 }
 
-TEST(Utils, valid_double2) {
+TEST(Utils, valid_double2)
+{
     ASSERT_TRUE(utils::is_double("1."));
 }
 
-TEST(Utils, valid_double3) {
+TEST(Utils, valid_double3)
+{
     ASSERT_TRUE(utils::is_double(".0"));
 }
 
-TEST(Utils, valid_double4) {
+TEST(Utils, valid_double4)
+{
     ASSERT_TRUE(utils::is_double("-10.0"));
 }
 
-TEST(Utils, valid_double5) {
+TEST(Utils, valid_double5)
+{
     ASSERT_TRUE(utils::is_double("-1."));
 }
 
-TEST(Utils, valid_double6) {
+TEST(Utils, valid_double6)
+{
     ASSERT_TRUE(utils::is_double("-.0"));
 }
 
-TEST(Utils, valid_double7) {
+TEST(Utils, valid_double7)
+{
     ASSERT_TRUE(utils::is_double("+10.0"));
 }
 
-TEST(Utils, valid_double8) {
+TEST(Utils, valid_double8)
+{
     ASSERT_TRUE(utils::is_double("+1."));
 }
 
-TEST(Utils, valid_double9) {
+TEST(Utils, valid_double9)
+{
     ASSERT_TRUE(utils::is_double("+.0"));
 }
 
-TEST(Utils, empty_not_an_integer) {
+TEST(Utils, empty_not_an_integer)
+{
     ASSERT_FALSE(utils::is_integer(""));
 }
 
-TEST(Utils, empty_not_a_double) {
+TEST(Utils, empty_not_a_double)
+{
     ASSERT_FALSE(utils::is_double(""));
 }
 
-TEST(Utils, text_not_an_integer) {
+TEST(Utils, text_not_an_integer)
+{
     ASSERT_FALSE(utils::is_integer("one"));
 }
 
-TEST(Utils, text_not_a_double) {
+TEST(Utils, text_not_a_double)
+{
     ASSERT_FALSE(utils::is_double("half"));
 }
 
-TEST(Utils, double_not_an_integer1) {
+TEST(Utils, double_not_an_integer1)
+{
     ASSERT_FALSE(utils::is_integer("10.0"));
 }
 
-TEST(Utils, double_not_an_integer2) {
+TEST(Utils, double_not_an_integer2)
+{
     ASSERT_FALSE(utils::is_integer(".0"));
 }
 
-TEST(Utils, double_not_an_integer3) {
+TEST(Utils, double_not_an_integer3)
+{
     ASSERT_FALSE(utils::is_integer("1."));
 }
 
-TEST(Utils, integer_is_double1) {
+TEST(Utils, integer_is_double1)
+{
     ASSERT_TRUE(utils::is_double("10"));
 }
 
-TEST(Utils, integer_is_double2) {
+TEST(Utils, integer_is_double2)
+{
     ASSERT_TRUE(utils::is_double("-10"));
 }
 
-TEST(Utils, is_double_with_exponential) {
+TEST(Utils, is_double_with_exponential)
+{
     ASSERT_TRUE(utils::is_double("+1e02"));
 }
 
-TEST(Utils, is_double_with_neg_exponential) {
+TEST(Utils, is_double_with_neg_exponential)
+{
     ASSERT_TRUE(utils::is_double("1.0e-22"));
 }
 
-TEST(Utils, is_double_with_pos_exponential) {
+TEST(Utils, is_double_with_pos_exponential)
+{
     ASSERT_TRUE(utils::is_double(".1e+22"));
 }
 
-TEST(Utils, signed_double_and_exponential) {
+TEST(Utils, signed_double_and_exponential)
+{
     ASSERT_TRUE(utils::is_double("-10E-22"));
 }
 
-TEST(Utils, is_double_with_d_exponential) {
+TEST(Utils, is_double_with_d_exponential)
+{
     ASSERT_FALSE(utils::is_double("10d22"));
 }
 
-TEST(Utils, is_double_with_neg_d_exponential) {
+TEST(Utils, is_double_with_neg_d_exponential)
+{
     ASSERT_FALSE(utils::is_double("10d-22"));
 }
 
-TEST(Utils, signed_double_and_d_exponential) {
+TEST(Utils, signed_double_and_d_exponential)
+{
     ASSERT_FALSE(utils::is_double("-10D-22"));
 }
 
-TEST(Utils, strmatch_beg) {
+TEST(Utils, strmatch_beg)
+{
     ASSERT_TRUE(utils::strmatch("rigid/small/omp", "^rigid"));
 }
 
-TEST(Utils, strmatch_mid1) {
+TEST(Utils, strmatch_mid1)
+{
     ASSERT_TRUE(utils::strmatch("rigid/small/omp", "small"));
 }
 
-TEST(Utils, strmatch_mid2) {
+TEST(Utils, strmatch_mid2)
+{
     ASSERT_TRUE(utils::strmatch("rigid/small/omp", "omp"));
 }
 
-TEST(Utils, strmatch_end) {
+TEST(Utils, strmatch_end)
+{
     ASSERT_TRUE(utils::strmatch("rigid/small/omp", "/omp$"));
 }
 
-TEST(Utils, no_strmatch_beg) {
+TEST(Utils, no_strmatch_beg)
+{
     ASSERT_FALSE(utils::strmatch("rigid/small/omp", "^small"));
 }
 
-TEST(Utils, no_strmatch_mid) {
+TEST(Utils, no_strmatch_mid)
+{
     ASSERT_FALSE(utils::strmatch("rigid/small/omp", "none"));
 }
 
-TEST(Utils, no_strmatch_end) {
+TEST(Utils, no_strmatch_end)
+{
     ASSERT_FALSE(utils::strmatch("rigid/small/omp", "/opt$"));
 }
 
-TEST(Utils, strmatch_whole_line) {
+TEST(Utils, strmatch_whole_line)
+{
     ASSERT_TRUE(utils::strmatch("ITEM: UNITS\n", "^\\s*ITEM: UNITS\\s*$"));
 }
 
-TEST(Utils, no_strmatch_whole_line) {
+TEST(Utils, no_strmatch_whole_line)
+{
     ASSERT_FALSE(utils::strmatch("ITEM: UNITS\n", "^\\s*ITEM: UNIT\\s*$"));
 }
 
-TEST(Utils, strmatch_integer_in_line) {
+TEST(Utils, strmatch_integer_in_line)
+{
     ASSERT_TRUE(utils::strmatch(" 5  angles\n", "^\\s*\\d+\\s+angles\\s"));
 }
 
-TEST(Utils, strmatch_float_in_line) {
+TEST(Utils, strmatch_float_in_line)
+{
     ASSERT_TRUE(utils::strmatch(" 5.0  angles\n", "^\\s*\\f+\\s+angles\\s"));
 }
 
-TEST(Utils, strmatch_int_as_float_in_line) {
+TEST(Utils, strmatch_int_as_float_in_line)
+{
     ASSERT_TRUE(utils::strmatch(" 5  angles\n", "^\\s*\\f+\\s+angles\\s"));
 }
 
-TEST(Utils, strmatch_char_range) {
+TEST(Utils, strmatch_char_range)
+{
     ASSERT_TRUE(utils::strmatch("rigid", "^[ip-s]+gid"));
 }
 
-TEST(Utils, strmatch_opt_range) {
+TEST(Utils, strmatch_opt_range)
+{
     ASSERT_TRUE(utils::strmatch("rigid", "^[0-9]*[p-s]igid"));
 }
 
-TEST(Utils, path_join) {
+TEST(Utils, path_join)
+{
 #if defined(_WIN32)
-    ASSERT_THAT(utils::path_join("c:\\parent\\folder", "filename"), Eq("c:\\parent\\folder\\filename"));
+    ASSERT_THAT(utils::path_join("c:\\parent\\folder", "filename"),
+                Eq("c:\\parent\\folder\\filename"));
 #else
     ASSERT_THAT(utils::path_join("/parent/folder", "filename"), Eq("/parent/folder/filename"));
 #endif
 }
 
-TEST(Utils, path_basename) {
+TEST(Utils, path_basename)
+{
 #if defined(_WIN32)
     ASSERT_THAT(utils::path_basename("c:\\parent\\folder\\filename"), Eq("filename"));
 #else
@@ -227,7 +277,8 @@ TEST(Utils, path_basename) {
 #endif
 }
 
-TEST(Utils, getsyserror) {
+TEST(Utils, getsyserror)
+{
 #if defined(__linux__)
     errno               = ENOENT;
     std::string errmesg = utils::getsyserror();
@@ -237,11 +288,12 @@ TEST(Utils, getsyserror) {
 #endif
 }
 
-TEST(Utils, potential_file) {
+TEST(Utils, potential_file)
+{
     FILE *fp;
     fp = fopen("ctest1.txt", "w");
     ASSERT_NE(fp, nullptr);
-    fputs("# DATE: 2020-02-20 CONTRIBUTOR: Nessuno UNITS: real\n",fp);
+    fputs("# DATE: 2020-02-20 UNITS: real CONTRIBUTOR: Nessuno\n", fp);
     fclose(fp);
     fp = fopen("ctest2.txt", "w");
     ASSERT_NE(fp, nullptr);