add setting support for selecting the LAMMPS plugin shared object

tools/lammps-gui/lammpsgui.cpp

@@ -164,13 +164,15 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     dirstatus->show();
     ui->statusbar->addWidget(progress);
 
+#if defined(LAMMPS_GUI_USE_PLUGIN)
     plugin_path.clear();
     std::string deffile = settings.value("plugin_path", "liblammps.so").toString().toStdString();
     for (const char *libfile : {deffile.c_str(), "./liblammps.so", "liblammps.dylib",
                                 "./liblammps.dylib", "liblammps.dll"}) {
         if (lammps.load_lib(libfile)) {
-            plugin_path = libfile;
-            settings.setValue("plugin_path", QString(libfile));
+            auto canonical = QFileInfo(libfile).canonicalFilePath();
+            plugin_path    = canonical.toStdString();
+            settings.setValue("plugin_path", canonical);
             break;
         }
     }
@@ -182,6 +184,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
         // QCoreApplication::quit();
         exit(1);
     }
+#endif
 
     if (filename) {
         open_file(filename);

tools/lammps-gui/lammpswrapper.cpp

@@ -191,7 +191,11 @@ bool LammpsWrapper::load_lib(const char *libfile)
     if (plugin_handle) liblammpsplugin_release((liblammpsplugin_t *)plugin_handle);
     plugin_handle = liblammpsplugin_load(libfile);
     if (!plugin_handle) return false;
-    if (((liblammpsplugin_t *)plugin_handle)->abiversion != LAMMPSPLUGIN_ABI_VERSION) return false;
+    if (((liblammpsplugin_t *)plugin_handle)->abiversion != LAMMPSPLUGIN_ABI_VERSION) {
+        liblammpsplugin_release((liblammpsplugin_t *)plugin_handle);
+        plugin_handle = nullptr;
+        return false;
+    }
     return true;
 }
 #else

tools/lammps-gui/preferences.cpp

@@ -13,22 +13,27 @@
 
 #include "preferences.h"
 
+#include "lammpswrapper.h"
+
 #include <QCheckBox>
+#include <QCoreApplication>
 #include <QDialogButtonBox>
+#include <QDir>
 #include <QDoubleValidator>
+#include <QFileDialog>
 #include <QGroupBox>
 #include <QHBoxLayout>
 #include <QIntValidator>
 #include <QLabel>
 #include <QLineEdit>
+#include <QMessageBox>
+#include <QPushButton>
 #include <QRadioButton>
 #include <QSettings>
 #include <QSpacerItem>
 #include <QTabWidget>
 #include <QVBoxLayout>
 
-#include "lammpswrapper.h"
-
 #if defined(_OPENMP)
 #include <omp.h>
 #endif
@@ -38,7 +43,7 @@ Preferences::Preferences(LammpsWrapper *_lammps, QWidget *parent) :
     buttonBox(new QDialogButtonBox(QDialogButtonBox::Ok | QDialogButtonBox::Cancel)),
     settings(new QSettings), lammps(_lammps)
 {
-    tabWidget->addTab(new GeneralTab(settings), "&General Settings");
+    tabWidget->addTab(new GeneralTab(settings, lammps), "&General Settings");
     tabWidget->addTab(new AcceleratorTab(settings, lammps), "&Accelerators");
     tabWidget->addTab(new SnapshotTab(settings), "&Snapshot Image");
 
@@ -112,7 +117,8 @@ void Preferences::accept()
     QDialog::accept();
 }
 
-GeneralTab::GeneralTab(QSettings *_settings, QWidget *parent) : QWidget(parent), settings(_settings)
+GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *parent) :
+    QWidget(parent), settings(_settings), lammps(_lammps)
 {
     auto *layout = new QVBoxLayout;
 
@@ -122,13 +128,66 @@ GeneralTab::GeneralTab(QSettings *_settings, QWidget *parent) : QWidget(parent),
     auto *cite = new QCheckBox("Include Citations");
     cite->setCheckState(settings->value("cite", "0").toInt() ? Qt::Checked : Qt::Unchecked);
     cite->setObjectName("cite");
+    auto *tmplabel  = new QLabel("Scratch Folder:");
+    auto *tmpedit   = new QLineEdit(settings->value("tempdir", ".").toString());
+    auto *tmpbrowse = new QPushButton("Browse...");
+    auto *tmplayout = new QHBoxLayout;
+    tmpedit->setObjectName("tmpedit");
+    tmplayout->addWidget(tmplabel);
+    tmplayout->addWidget(tmpedit);
+    tmplayout->addWidget(tmpbrowse);
 
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    auto *pluginlabel = new QLabel("Path to LAMMPS Shared Library File:");
+    auto *pluginedit =
+        new QLineEdit(settings->value("plugin_path", "liblammpsplugin.so").toString());
+    auto *pluginbrowse = new QPushButton("Browse...");
+    auto *pluginlayout = new QHBoxLayout;
+    pluginedit->setObjectName("pluginedit");
+    pluginlayout->addWidget(pluginedit);
+    pluginlayout->addWidget(pluginbrowse);
+
+    connect(pluginbrowse, &QPushButton::released, this, &GeneralTab::pluginpath);
+#endif
     layout->addWidget(echo);
     layout->addWidget(cite);
+    layout->addLayout(tmplayout);
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    layout->addWidget(pluginlabel);
+    layout->addLayout(pluginlayout);
+#endif
     layout->addStretch(1);
     setLayout(layout);
 }
 
+void GeneralTab::newtmpfolder()
+{
+    QLineEdit *field = findChild<QLineEdit *>("tmpedit");
+    QString tmpdir =
+        QFileDialog::getExistingDirectory(this, "Find Folder for Temporary Files", field->text());
+    if (!tmpdir.isEmpty()) field->setText(tmpdir);
+}
+
+void GeneralTab::pluginpath()
+{
+    QLineEdit *field = findChild<QLineEdit *>("pluginedit");
+    QString pluginfile =
+        QFileDialog::getOpenFileName(this, "Select Shared LAMMPS Library to Load", field->text(),
+                                     "Shared Objects (*.so *.dll *.dylib)");
+    if (!pluginfile.isEmpty() && pluginfile.contains("liblammps", Qt::CaseSensitive)) {
+        if (lammps->load_lib(pluginfile.toStdString().c_str())) {
+            auto canonical = QFileInfo(pluginfile).canonicalFilePath();
+            field->setText(pluginfile);
+            settings->setValue("plugin_path", canonical);
+        } else {
+            // plugin did not load cannot continue
+            settings->remove("plugin_path");
+            QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file");
+            QCoreApplication::quit();
+        }
+    }
+}
+
 AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *parent) :
     QWidget(parent), settings(_settings), lammps(_lammps)
 {

tools/lammps-gui/preferences.h

@@ -28,7 +28,7 @@ public:
     explicit Preferences(LammpsWrapper *lammps, QWidget *parent = nullptr);
     ~Preferences() override;
 
-protected slots:
+private slots:
     void accept() override;
 
 private:
@@ -44,10 +44,15 @@ class GeneralTab : public QWidget {
     Q_OBJECT
 
 public:
-    explicit GeneralTab(QSettings *settings, QWidget *parent = nullptr);
+    explicit GeneralTab(QSettings *settings, LammpsWrapper *lammps, QWidget *parent = nullptr);
+
+private slots:
+    void pluginpath();
+    void newtmpfolder();
 
 private:
     QSettings *settings;
+    LammpsWrapper *lammps;
 };
 
 class AcceleratorTab : public QWidget {