Merge pull request #4287 from akohlmey/collected-small-fixes

Collected small fixes and updates for LAMMPS and LAMMPS-GUI

doc/src/Intro_opensource.rst

@@ -34,18 +34,20 @@ choose, including for commercial purposes.
 
 (2) If you **distribute** a modified version of LAMMPS, it must remain
 open-source, meaning you are required to distribute **all** of it under
-the terms of the GPL.  You should clearly annotate such a modified code
+the terms of the GPLv2.  You should **clearly** annotate such a modified
-as a derivative version of LAMMPS.
+code as a derivative version of LAMMPS.  This is best done by changing
+the name (example: LIGGGHTS is such a modified and extended version of
+LAMMPS).
 
 (3) If you release any code that includes or uses LAMMPS source code,
-then it must also be open-sourced, meaning you distribute it under
+then it must also be open-sourced, meaning you distribute it under the
-the terms of the GPL.  You may write code that interfaces LAMMPS to
+terms of the GPLv2.  You may write code that interfaces LAMMPS to a
-a differently licensed library.  In that case the code that provides
+differently licensed library.  In that case the code that provides the
-the interface must be licensed GPL, but not necessarily that library
+interface must be licensed GPLv2, but not necessarily that library
 unless you are distributing binaries that require the library to run.
 
-(4) If you give LAMMPS files to someone else, the GPL LICENSE file and
+(4) If you give LAMMPS files to someone else, the GPLv2 LICENSE file and
-source file headers (including the copyright and GPL notices) should
+source file headers (including the copyright and GPLv2 notices) should
 remain part of the code.
 
 

doc/src/Manual.rst

@@ -2,7 +2,12 @@
 LAMMPS Documentation (|version| version)
 ########################################
 
-**About LAMMPS and this manual**
+.. toctree::
+   :caption: About LAMMPS
+
+****************************
+About LAMMPS and this manual
+****************************
 
 LAMMPS stands for **L**\ arge-scale **A**\ tomic/**M**\ olecular
 **M**\ assively **P**\ arallel **S**\ imulator.

doc/src/neigh_modify.rst

@@ -271,6 +271,8 @@ The value of the *page* setting must be at least 10x larger than the
 *one* setting.  This ensures neighbor pages are not mostly empty
 space.
 
+The *exclude group* setting is currently not compatible with dynamic groups.
+
 Related commands
 """"""""""""""""
 

doc/utils/sphinx-config/conf.py.in

@@ -90,6 +90,16 @@ def get_lammps_version():
         end_pos = line.find('"', start_pos)
         return line[start_pos:end_pos]
 
+def get_lammps_update():
+    import os
+    script_dir = os.path.dirname(os.path.realpath(__file__))
+    with open(os.path.join(LAMMPS_SOURCE_DIR, 'version.h'), 'r') as f:
+        line = f.readline()
+        line = f.readline()
+        start_pos = line.find('"')+1
+        end_pos = line.find('"', start_pos)
+        return line[start_pos:end_pos]
+
 def get_git_info():
     import subprocess,time
 
@@ -97,10 +107,10 @@ def get_git_info():
     try:
         gitinfo = subprocess.run(['git','describe'],stdout=subprocess.PIPE,stderr=subprocess.PIPE)
         if gitinfo.returncode == 0:
-            git_n_date = gitinfo.stdout.decode().replace('_',' ').replace('patch ','')
+            git_n_date = gitinfo.stdout.decode().replace('_',' ').replace('patch ','').replace('stable ','')
     except:
         pass
-    return git_n_date
+    return git_n_date.strip()
 
 def get_git_commit():
     import subprocess,time
@@ -290,6 +300,16 @@ rst_prolog = r"""
 
 # -- Options for LaTeX output ---------------------------------------------
 
+latex_engine = 'pdflatex'
+if (get_lammps_update() == 'Development') or (get_lammps_update() == 'Maintenance'):
+    if get_git_info() == '':
+       lammpsversion =  format("\\newcommand{\\lammpsversion}{%s %s}\n" \
+                        % (get_lammps_update(), get_lammps_version()))
+    else:
+       lammpsversion =  format("\\newcommand{\\lammpsversion}{Git: %s}\n" % (get_git_info()))
+else:
+    lammpsversion =  format("\\newcommand{\\lammpsversion}{Release %s %s}\n" \
+                        % (get_lammps_version(), get_lammps_update()))
 latex_elements = {
 # The paper size ('letterpaper' or 'a4paper').
 #'papersize': 'letterpaper',
@@ -300,6 +320,7 @@ latex_elements = {
 # Additional stuff for the LaTeX preamble.
 'preamble': r'''
 \setcounter{tocdepth}{2}
+\setcounter{part}{-1}
 \renewcommand{\sfdefault}{ptm}  % Use Times New Roman font for \textrm
 \renewcommand{\sfdefault}{phv}  % Use Helvetica font for \textsf
 \usepackage[columns=1]{idxlayout} % create index with only one column
@@ -338,6 +359,7 @@ latex_elements = {
 % Make ToC number fields wider to accommodate sections with >= 100 subsections
 %   or >= 10 subsections with >= 10 subsubsections
 \makeatletter
+% reset chapter counter for each part
 \@addtoreset{chapter}{part}
 \renewcommand*{\sphinxtableofcontentshook}{%
   \renewcommand*\l@section{\@dottedtocline{1}{1.5em}{3.1em}}
@@ -345,6 +367,38 @@ latex_elements = {
 }
 \makeatother
 ''',
+'maketitle': lammpsversion + r'''
+% customized titlepage
+{%
+  \hypersetup{pageanchor=false}% avoid duplicate destination warnings
+  \begin{titlepage}%
+    \sffamily\bfseries
+    \begingroup % for PDF information dictionary
+      \def\endgraf{ }\def\and{\& }%
+      \pdfstringdefDisableCommands{\def\\{, }}% overwrite hyperref setup
+      \hypersetup{pdfauthor={The LAMMPS Developers}, pdftitle={LAMMPS Documentation}}%
+    \endgroup
+    \noindent\rule{\textwidth}{4pt}\par
+    \begin{center}%
+      \sphinxlogo
+      \vfill
+      {\Huge LAMMPS Documentation \par}
+      \vfill
+      {\LARGE \lammpsversion \par}
+      \vfill
+      {\LARGE The LAMMPS Developers \par}
+      {\Large developers@lammps.org $^*$ \par}
+      \vfill\vfill\vfill
+      {\normalsize ${}^*$ see
+        \sphinxhref{https://www.lammps.org/authors.html}{https://www.lammps.org/authors.html}
+        for details \par}
+    \end{center}
+    \noindent\rule{\textwidth}{4pt}\par
+  \end{titlepage}%
+  \setcounter{footnote}{0}%
+  \clearpage
+}
+''',
 }
 
 # copy custom style file for tweaking index layout
@@ -364,19 +418,13 @@ latex_documents = [
 # the title page.
 latex_logo = "_static/lammps-logo-large.jpg"
 
-# For "manual" documents, if this is true, then toplevel headings are parts,
-# not chapters.
-#latex_use_parts = False
 latex_toplevel_sectioning = 'part'
+
 # If true, show page references after internal links.
 #latex_show_pagerefs = False
 
 # If true, show URL addresses after external links.
 latex_show_urls = 'no'
-# latex_show_urls = 'footnote'
-
-# Documents to append as an appendix to all manuals.
-#latex_appendices = []
 
 # If false, no module index is generated.
 latex_domain_indices = False

src/FEP/pair_morse_soft.cpp

@@ -35,7 +35,7 @@ using namespace MathSpecial;
 
 PairMorseSoft::~PairMorseSoft()
 {
-  if (allocated) { memory->destroy(lambda); }
+  if (allocated) memory->destroy(lambda);
 }
 
 /* ---------------------------------------------------------------------- */

src/FEP/pair_morse_soft.h

@@ -30,7 +30,7 @@ namespace LAMMPS_NS {
 class PairMorseSoft : public PairMorse {
  public:
   PairMorseSoft(class LAMMPS *lmp) :
-      PairMorse(lmp), lambda(nullptr), nlambda(0), shift_range(1.0){};
+      PairMorse(lmp), lambda(nullptr), nlambda(0), shift_range(1.0) {};
   ~PairMorseSoft() override;
   void compute(int, int) override;
 

src/molecule.cpp

@@ -2059,6 +2059,7 @@ void Molecule::deallocate()
   memory->destroy(type);
   memory->destroy(molecule);
   memory->destroy(q);
+  memory->destroy(mu);
   memory->destroy(radius);
   memory->destroy(rmass);
 

src/neighbor.cpp

@@ -2722,6 +2722,8 @@ void Neighbor::modify_params(int narg, char **arg)
           error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+2]);
         if (ex2_group[nex_group] == -1)
           error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+3]);
+        if (group->dynamic[ex1_group[nex_group]] || group->dynamic[ex2_group[nex_group]])
+          error->all(FLERR, "Neigh_modify exclude group is not compatible with dynamic groups");
         nex_group++;
         iarg += 4;
       } else if (strcmp(arg[iarg+1],"molecule/inter") == 0 ||

src/output.cpp

@@ -77,7 +77,7 @@ Output::Output(LAMMPS *lmp) : Pointers(lmp)
   ndump = 0;
   max_dump = 0;
   any_time_dumps = 0;
-  next_dump_any = next_time_dump_any = MAXBIGINT;
+  next_thermo = next_restart = next_dump_any = next_time_dump_any = MAXBIGINT;
   mode_dump = nullptr;
   every_dump = nullptr;
   every_time_dump = nullptr;

src/pair_hybrid_scaled.cpp

@@ -254,6 +254,7 @@ void PairHybridScaled::settings(int narg, char **arg)
       delete[] special_coul[m];
     }
     delete[] styles;
+    delete[] cutmax_style;
     delete[] keywords;
     delete[] multiple;
     delete[] special_lj;

src/text_file_reader.cpp

@@ -48,6 +48,7 @@ TextFileReader::TextFileReader(const std::string &filename, const std::string &f
   fp = fopen(filename.c_str(), "r");
 
   if (fp == nullptr) {
+    delete[] line;
     throw FileReaderException(
         fmt::format("cannot open {} file {}: {}", filetype, filename, utils::getsyserror()));
   }
@@ -74,14 +75,21 @@ TextFileReader::TextFileReader(FILE *fp, std::string filetype) :
     filetype(std::move(filetype)), closefp(false), line(nullptr), fp(fp), ignore_comments(true)
 {
   set_bufsize(1024);
-  if (fp == nullptr) throw FileReaderException("Invalid file descriptor");
+  if (fp == nullptr) {
+    delete[] line;
+    line = nullptr;
+    throw FileReaderException("Invalid file descriptor");
+  }
 }
 
 /** Closes the file */
 
 TextFileReader::~TextFileReader()
 {
-  if (closefp) fclose(fp);
+  if (closefp) {
+    if (fp) fclose(fp);
+    fp = nullptr;
+  }
   delete[] line;
 }
 
@@ -90,6 +98,12 @@ TextFileReader::~TextFileReader()
 void TextFileReader::set_bufsize(int newsize)
 {
   if (newsize < 100) {
+    delete[] line;
+    line = nullptr;
+    if (closefp) {
+      fclose(fp);
+      fp = nullptr;
+    }
     throw FileReaderException(
         fmt::format("line buffer size {} for {} file too small, must be > 100", newsize, filetype));
   }
@@ -109,9 +123,16 @@ void TextFileReader::rewind()
 
 void TextFileReader::skip_line()
 {
+  if (!line) return;
   char *ptr = fgets(line, bufsize, fp);
   if (ptr == nullptr) {
     // EOF
+    delete[] line;
+    line = nullptr;
+    if (closefp) {
+      fclose(fp);
+      fp = nullptr;
+    }
     throw EOFException(fmt::format("Missing line in {} file!", filetype));
   }
 }
@@ -136,6 +157,7 @@ char *TextFileReader::next_line(int nparams)
   int n = 0;
   int nwords = 0;
 
+  if (!line) return nullptr;
   char *ptr = fgets(line, bufsize, fp);
 
   if (ptr == nullptr) {

tools/lammps-gui/chartviewer.cpp

@@ -18,7 +18,6 @@
 #include <QAction>
 #include <QApplication>
 #include <QChart>
-#include <QCheckBox>
 #include <QCloseEvent>
 #include <QComboBox>
 #include <QEvent>
@@ -57,17 +56,23 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
     auto *dummy = new QPushButton(QIcon(), "");
     dummy->hide();
 
-    smooth = new QCheckBox("Show smooth graph");
+    do_raw    = true;
-    smooth->setCheckState(Qt::Unchecked);
+    do_smooth = true;
+    smooth    = new QComboBox;
+    smooth->addItem("Raw");
+    smooth->addItem("Smooth");
+    smooth->addItem("Both");
+    smooth->setCurrentIndex(2);
+    smooth->show();
     window = new QSpinBox;
-    window->setRange(5, 100);
+    window->setRange(5, 999);
     window->setValue(10);
-    window->setEnabled(false);
+    window->setEnabled(true);
     window->setToolTip("Smoothing Window Size");
     order = new QSpinBox;
-    order->setRange(1, 10);
+    order->setRange(1, 20);
     order->setValue(4);
-    order->setEnabled(false);
+    order->setEnabled(true);
     order->setToolTip("Smoothing Order");
 
     auto *normal = new QPushButton(QIcon(":/icons/gtk-zoom-fit.png"), "");
@@ -78,12 +83,12 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
     top->addSpacerItem(new QSpacerItem(1, 1, QSizePolicy::Expanding, QSizePolicy::Minimum));
     top->addWidget(dummy);
     top->addWidget(smooth);
+    top->addWidget(new QLabel(" Smooth:"));
     top->addWidget(window);
     top->addWidget(order);
     top->addWidget(new QLabel(" "));
     top->addWidget(normal);
-    top->addWidget(new QLabel("   "));
+    top->addWidget(new QLabel(" Data:"));
-    top->addWidget(new QLabel("Select data:"));
     top->addWidget(columns);
     saveAsAct = file->addAction("&Save Graph As...", this, &ChartWindow::saveAs);
     saveAsAct->setIcon(QIcon(":/icons/document-save-as.png"));
@@ -107,7 +112,7 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
     layout->addLayout(top);
     setLayout(layout);
 
-    connect(smooth, &QPushButton::released, this, &ChartWindow::update_smooth);
+    connect(smooth, SIGNAL(currentIndexChanged(int)), this, SLOT(select_smooth(int)));
     connect(window, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth);
     connect(order, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth);
     connect(window, QOverload<int>::of(&QSpinBox::valueChanged), this, &ChartWindow::update_smooth);
@@ -174,8 +179,11 @@ void ChartWindow::quit()
 
 void ChartWindow::reset_zoom()
 {
-    int choice = columns->currentData().toInt() - 1;
+    int choice = columns->currentData().toInt();
-    if ((choice >= 0) && (choice < charts.size())) charts[choice]->reset_zoom();
+    if ((choice >= 0) && (choice < charts.size())) {
+        charts[choice]->update_smooth();
+        charts[choice]->reset_zoom();
+    }
 }
 
 void ChartWindow::stop_run()
@@ -186,17 +194,35 @@ void ChartWindow::stop_run()
     if (main) main->stop_run();
 }
 
-void ChartWindow::update_smooth()
+void ChartWindow::select_smooth(int)
 {
-    bool do_smooth = smooth->isChecked();
+    switch (smooth->currentIndex()) {
+        case 0:
+            do_raw    = true;
+            do_smooth = false;
+            break;
+        case 1:
+            do_raw    = false;
+            do_smooth = true;
+            break;
+        case 2: // fallthrough
+        default:
+            do_raw    = true;
+            do_smooth = true;
+            break;
+    }
     window->setEnabled(do_smooth);
     order->setEnabled(do_smooth);
+    update_smooth();
+}
 
+void ChartWindow::update_smooth()
+{
     int wval = window->value();
     int oval = order->value();
 
     for (auto &c : charts)
-        c->smooth_param(do_smooth, wval, oval);
+        c->smooth_param(do_raw, do_smooth, wval, oval);
 }
 
 void ChartWindow::saveAs()
@@ -358,14 +384,11 @@ bool ChartWindow::eventFilter(QObject *watched, QEvent *event)
 ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) :
     QChartView(parent), last_step(-1), index(_index), window(10), order(4), chart(new QChart),
     series(new QLineSeries), smooth(nullptr), xaxis(new QValueAxis), yaxis(new QValueAxis),
-    do_smooth(false)
+    do_raw(true), do_smooth(true)
 {
     chart->legend()->hide();
     chart->addAxis(xaxis, Qt::AlignBottom);
     chart->addAxis(yaxis, Qt::AlignLeft);
-    chart->addSeries(series);
-    series->attachAxis(xaxis);
-    series->attachAxis(yaxis);
     xaxis->setTitleText("Time step");
     xaxis->setTickCount(5);
     xaxis->setLabelFormat("%d");
@@ -379,6 +402,7 @@ ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) :
     setChart(chart);
     setRubberBand(QChartView::RectangleRubberBand);
     last_update = QTime::currentTime();
+    update_smooth();
 }
 
 /* -------------------------------------------------------------------- */
@@ -425,8 +449,8 @@ void ChartViewer::add_data(int step, double data)
         // update the chart display only after at least updchart milliseconds have passed
         if (last_update.msecsTo(QTime::currentTime()) > settings.value("updchart", "500").toInt()) {
             last_update = QTime::currentTime();
-            reset_zoom();
             update_smooth();
+            reset_zoom();
         }
     }
 }
@@ -489,8 +513,12 @@ void ChartViewer::reset_zoom()
 
 /* -------------------------------------------------------------------- */
 
-void ChartViewer::smooth_param(bool _do_smooth, int _window, int _order)
+void ChartViewer::smooth_param(bool _do_raw, bool _do_smooth, int _window, int _order)
 {
+    // turn off raw plot
+    if (!_do_raw) {
+        if (do_raw) chart->removeSeries(series);
+    }
     // turn off smooth plot
     if (!_do_smooth) {
         if (smooth) {
@@ -499,6 +527,7 @@ void ChartViewer::smooth_param(bool _do_smooth, int _window, int _order)
             smooth = nullptr;
         }
     }
+    do_raw    = _do_raw;
     do_smooth = _do_smooth;
     window    = _window;
     order     = _order;
@@ -513,10 +542,22 @@ static QList<QPointF> calc_sgsmooth(const QList<QPointF> &input, const int windo
 
 void ChartViewer::update_smooth()
 {
+    auto allseries = chart->series();
+    if (do_raw) {
+        // add raw data if not in chart
+        if (!allseries.contains(series)) {
+            series->setPen(QPen(QBrush(QColor(100, 150, 255)), 3, Qt::SolidLine, Qt::RoundCap));
+            chart->addSeries(series);
+            series->attachAxis(xaxis);
+            series->attachAxis(yaxis);
+        }
+    }
+
     if (do_smooth) {
         if (series->count() > (2 * window)) {
             if (!smooth) {
                 smooth = new QLineSeries;
+                smooth->setPen(QPen(QBrush(QColor(255, 125, 125)), 3, Qt::SolidLine, Qt::RoundCap));
                 chart->addSeries(smooth);
                 smooth->attachAxis(xaxis);
                 smooth->attachAxis(yaxis);

tools/lammps-gui/chartviewer.h

@@ -25,7 +25,6 @@ class QCloseEvent;
 class QEvent;
 class QMenuBar;
 class QMenu;
-class QCheckBox;
 class QSpinBox;
 namespace QtCharts {
 class ChartViewer;
@@ -51,6 +50,7 @@ private slots:
     void quit();
     void reset_zoom();
     void stop_run();
+    void select_smooth(int selection);
     void update_smooth();
 
     void saveAs();
@@ -65,12 +65,13 @@ protected:
     bool eventFilter(QObject *watched, QEvent *event) override;
 
 private:
+    bool do_raw, do_smooth;
     QMenuBar *menu;
     QMenu *file;
     QComboBox *columns;
     QAction *saveAsAct, *exportCsvAct, *exportDatAct, *exportYamlAct;
     QAction *closeAct, *stopAct, *quitAct;
-    QCheckBox *smooth;
+    QComboBox *smooth;
     QSpinBox *window, *order;
 
     QString filename;
@@ -94,7 +95,7 @@ public:
 
     void add_data(int step, double data);
     void reset_zoom();
-    void smooth_param(bool _do_smooth, int _window, int _order);
+    void smooth_param(bool _do_raw, bool _do_smooth, int _window, int _order);
     void update_smooth();
 
     int get_index() const { return index; };
@@ -111,7 +112,7 @@ private:
     QValueAxis *xaxis;
     QValueAxis *yaxis;
     QTime last_update;
-    bool do_smooth;
+    bool do_raw, do_smooth;
 };
 } // namespace QtCharts
 #endif

tools/lammps-gui/imageviewer.cpp

@@ -133,7 +133,7 @@ static int get_pte_from_mass(double mass)
 
 static const QString blank(" ");
 
-ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title, QWidget *parent) :
+ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) :
     QDialog(parent), menuBar(new QMenuBar), imageLabel(new QLabel), scrollArea(new QScrollArea),
     saveAsAct(nullptr), copyAct(nullptr), cmdAct(nullptr), zoomInAct(nullptr), zoomOutAct(nullptr),
     normalSizeAct(nullptr), lammps(_lammps), group("all"), filename(fileName), useelements(false),

tools/lammps-gui/imageviewer.h

@@ -34,8 +34,7 @@ class ImageViewer : public QDialog {
     Q_OBJECT
 
 public:
-    explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title = "",
+    explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent = nullptr);
-                         QWidget *parent = nullptr);
 
 private slots:
     void saveAs();

tools/lammps-gui/lammpsgui.cpp

@@ -823,8 +823,7 @@ void LammpsGui::inspect_file(const QString &fileName)
             dataviewer->show();
             ilist->data = dataviewer;
             QFile(infodata).remove();
-            auto *inspect_image = new ImageViewer(
+            auto *inspect_image = new ImageViewer(fileName, &lammps);
-                fileName, &lammps, QString("LAMMPS-GUI: Image for %1").arg(shortName));
             inspect_image->setFont(font());
             inspect_image->show();
             ilist->image = inspect_image;

unittest/c-library/test_library_open.cpp

@@ -256,4 +256,5 @@ TEST(lammps_open_no_mpi, lammps_error)
     lammps_error(handle, 0, "test_warning");
     output = ::testing::internal::GetCapturedStdout();
     EXPECT_THAT(output, HasSubstr("WARNING: test_warning"));
+    lammps_close(handle);
 }

unittest/commands/test_groups.cpp

@@ -229,6 +229,7 @@ TEST_F(GroupTest, SelectRestart)
                  command("group five subtract all half xxx"););
     TEST_FAILURE(".*ERROR: Group ID xxx does not exist.*",
                  command("group five intersect half top xxx"););
+    delete[] flags;
 }
 
 TEST_F(GroupTest, Molecular)

unittest/formats/test_file_operations.cpp

@@ -232,6 +232,7 @@ TEST_F(FileOperationsTest, read_lines_from_file)
     rv = utils::read_lines_from_file(fp, 2, MAX_BUF_SIZE / 2, buf, me, world);
     ASSERT_EQ(rv, 1);
     delete[] buf;
+    if (me == 0) fclose(fp);
 }
 
 TEST_F(FileOperationsTest, logmesg)

unittest/formats/test_text_file_reader.cpp

@@ -87,6 +87,16 @@ TEST_F(TextFileReaderTest, nofp)
     ASSERT_THROW({ TextFileReader reader(nullptr, "test"); }, FileReaderException);
 }
 
+TEST_F(TextFileReaderTest, buffer)
+{
+    test_files();
+    auto *reader = new TextFileReader("text_reader_two.file", "test");
+    reader->set_bufsize(4096);
+    auto *line   = reader->next_line();
+    ASSERT_THROW({ reader->set_bufsize(20); }, FileReaderException);
+    delete reader;
+}
+
 TEST_F(TextFileReaderTest, usefp)
 {
     test_files();

unittest/fortran/wrap_get_thermo.cpp

@@ -85,10 +85,19 @@ TEST_F(LAMMPS_thermo, last_thermo)
     f_lammps_last_thermo_setup();
     EXPECT_EQ(f_lammps_last_thermo_step(), 15);
     EXPECT_EQ(f_lammps_last_thermo_num(), 6);
-    EXPECT_STREQ(f_lammps_last_thermo_string(1), "Step");
+    char *thermostr;
-    EXPECT_STREQ(f_lammps_last_thermo_string(2), "Temp");
+    thermostr = (char *)f_lammps_last_thermo_string(1);
-    EXPECT_STREQ(f_lammps_last_thermo_string(3), "E_pair");
+    EXPECT_STREQ(thermostr, "Step");
-    EXPECT_STREQ(f_lammps_last_thermo_string(6), "Press");
+    free(thermostr);
+    thermostr = (char *)f_lammps_last_thermo_string(2);
+    EXPECT_STREQ(thermostr, "Temp");
+    free(thermostr);
+    thermostr = (char *)f_lammps_last_thermo_string(3);
+    EXPECT_STREQ(thermostr, "E_pair");
+    free(thermostr);
+    thermostr = (char *)f_lammps_last_thermo_string(6);
+    EXPECT_STREQ(thermostr, "Press");
+    free(thermostr);
 #if defined(LAMMPS_SMALLSMALL)
     EXPECT_EQ(f_lammps_last_thermo_type(1), multitype::LAMMPS_INT);
 #else