synchronize LAMMPS-GUI with upstream

tools/lammps-gui/CMakeLists.txt

@@ -190,8 +190,6 @@ set(PROJECT_SOURCES
   fileviewer.h
   preferences.cpp
   preferences.h
-  runwham.cpp
-  runwham.h
   setvariables.cpp
   setvariables.h
   slideshow.h
@@ -281,7 +279,7 @@ if(APPLE)
     MACOSX_BUNDLE_BUNDLE_VERSION ${PROJECT_VERSION}
     MACOSX_BUNDLE_SHORT_VERSION_STRING ${PROJECT_VERSION_MAJOR}.${PROJECT_VERSION_MINOR}
     MACOSX_BUNDLE_ICON_FILE lammps.icns
-    MACOSX_BUNDLE_COPYRIGHT "(c) 2003 - 2024, The LAMMPS Developers"
+    MACOSX_BUNDLE_COPYRIGHT "(c) 2003 - 2025, The LAMMPS Developers"
     MACOSX_BUNDLE TRUE
   )
   # additional targets to populate the bundle tree and create the .dmg image file

tools/lammps-gui/lammps-gui.appdata.xml

@@ -55,12 +55,19 @@
   </provides>
 
   <releases>
-    <release version="1.6.12" timestamp="1734890080">
+    <release version="1.6.13" timestamp="1743734509">
+      <description>
+        Change working directory to user's home dir if initial directory is "/" or the Application folder
+        Add preferences option to set https proxy, if not already set via environment variable
+      </description>
+    </release>
+     <release version="1.6.12" timestamp="1734890080">
       <description>
         Update Tutorial menu entries to cover all 8 tutorials
         Highlight warnings and error messages in Output window
         Make Tutorial wizards more compact
         Include download and compilation of WHAM software from Alan Grossfield
+        Add entry to Run menu to restart the LAMMPS instance
         Use mutex to avoid corruption of thermo data
       </description>
     </release>

tools/lammps-gui/lammpsgui.cpp

@@ -22,7 +22,6 @@
 #include "lammpsrunner.h"
 #include "logwindow.h"
 #include "preferences.h"
-#include "runwham.h"
 #include "setvariables.h"
 #include "slideshow.h"
 #include "stdcapture.h"
@@ -216,7 +215,6 @@ LammpsGui::LammpsGui(QWidget *parent, const QString &filename) :
     connect(ui->actionRun_File, &QAction::triggered, this, &LammpsGui::run_file);
     connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run);
     connect(ui->actionRestart_LAMMPS, &QAction::triggered, this, &LammpsGui::restart_lammps);
-//    connect(ui->actionRun_WHAM, &QAction::triggered, this, &LammpsGui::run_wham);
     connect(ui->actionSet_Variables, &QAction::triggered, this, &LammpsGui::edit_variables);
     connect(ui->actionImage, &QAction::triggered, this, &LammpsGui::render_image);
     connect(ui->actionLAMMPS_Tutorial, &QAction::triggered, this, &LammpsGui::tutorial_web);
@@ -1863,13 +1861,6 @@ void LammpsGui::edit_variables()
     }
 }
 
-void LammpsGui::run_wham()
-{
-    RunWHAM do_run(this);
-    do_run.setFont(font());
-    do_run.exec();
-}
-
 void LammpsGui::findandreplace()
 {
     FindAndReplace find(ui->textEdit, this);

tools/lammps-gui/lammpsgui.h

@@ -112,7 +112,6 @@ private slots:
     void run_buffer() { do_run(true); }
     void run_file() { do_run(false); }
     void restart_lammps() { lammps.close(); };
-    void run_wham();
 
     void edit_variables();
     void render_image();

tools/lammps-gui/lammpsgui.ui

@@ -75,8 +75,6 @@
     <addaction name="actionRun_File"/>
     <addaction name="actionStop_LAMMPS"/>
     <addaction name="actionRestart_LAMMPS"/>
-<!-- <addaction name="separator"/>
-    <addaction name="actionRun_WHAM"/> -->
     <addaction name="separator"/>
     <addaction name="actionSet_Variables"/>
     <addaction name="separator"/>
@@ -298,14 +296,6 @@
     <string>Restart &amp;LAMMPS</string>
    </property>
   </action>
-<!--  <action name="actionRun_WHAM">
-   <property name="icon">
-    <iconset theme=":/icons/system-run.png"/>
-   </property>
-   <property name="text">
-    <string>Run &amp;WHAM Utility</string>
-   </property>
-</action> -->
   <action name="actionImage">
    <property name="icon">
     <iconset theme=":/icons/emblem-photos.png"/>

tools/lammps-gui/logwindow.cpp

@@ -121,7 +121,6 @@ void LogWindow::stop_run()
 
 void LogWindow::next_warning()
 {
-    auto *doc = document();
 #if QT_VERSION < QT_VERSION_CHECK(5, 15, 0)
     auto regex = QRegExp(QStringLiteral("^(ERROR|WARNING).*$"));
 #else

tools/lammps-gui/runwham.cpp

@@ -1,87 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "runwham.h"
-
-#include <QDialogButtonBox>
-#include <QGridLayout>
-#include <QIcon>
-#include <QLabel>
-#include <QLineEdit>
-#include <QPushButton>
-#include <QSizePolicy>
-
-RunWHAM::RunWHAM(QWidget *parent) : QDialog(parent)
-{
-    int irow     = 0;
-    auto *layout = new QGridLayout;
-    auto *top    = new QLabel("Run WHAM Utility:");
-    layout->addWidget(top, irow++, 0, 1, 2, Qt::AlignHCenter);
-
-    auto *label = new QLabel("Units: ");
-    layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft);
-    auto *field = new QLineEdit("real");
-    layout->addWidget(field, irow++, 1, 1, 1);
-    label = new QLabel("Mininum value: ");
-    layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft);
-    field = new QLineEdit("");
-    layout->addWidget(field, irow++, 1, 1, 1);
-    label = new QLabel("Maximum value: ");
-    layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft);
-    field = new QLineEdit("");
-    layout->addWidget(field, irow++, 1, 1, 1);
-    label = new QLabel("Number of bins: ");
-    layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft);
-    field = new QLineEdit("50");
-    layout->addWidget(field, irow++, 1, 1, 1);
-    label = new QLabel("Tolerance: ");
-    layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft);
-    field = new QLineEdit("1.0e-8");
-    layout->addWidget(field, irow++, 1, 1, 1);
-    label = new QLabel("Temperature: ");
-    layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft);
-    field = new QLineEdit("300.0");
-    layout->addWidget(field, irow++, 1, 1, 1);
-    label = new QLabel("Metadata file: ");
-    layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft);
-    field = new QLineEdit("");
-    layout->addWidget(field, irow++, 1, 1, 1);
-    label = new QLabel("Output file: ");
-    layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft);
-    field = new QLineEdit("");
-    layout->addWidget(field, irow++, 1, 1, 1);
-
-    auto *buttonBox = new QDialogButtonBox(QDialogButtonBox::Cancel);
-    auto *add       = new QPushButton("&Run WHAM");
-    add->setObjectName("run_wham");
-    buttonBox->addButton(add, QDialogButtonBox::ActionRole);
-    connect(add, &QPushButton::released, this, &RunWHAM::accept);
-    connect(buttonBox, &QDialogButtonBox::rejected, this, &QDialog::reject);
-
-    layout->addWidget(buttonBox, irow++, 0, 1, 2, Qt::AlignHCenter);
-    setLayout(layout);
-    setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png"));
-    setWindowTitle("LAMMPS-GUI - Run WHAM Utility");
-    resize(300, 200);
-}
-
-void RunWHAM::accept()
-{
-    // assemble command line and run WHAM
-    fprintf(stderr, "Running WHAM\n");
-    QDialog::accept();
-}
-
-// Local Variables:
-// c-basic-offset: 4
-// End:

tools/lammps-gui/runwham.h

@@ -1,34 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifndef RUN_WHAM_H
-#define RUN_WHAM_H
-
-#include <QDialog>
-
-class RunWHAM : public QDialog {
-    Q_OBJECT
-
-public:
-    explicit RunWHAM(QWidget *parent = nullptr);
-    ~RunWHAM() = default;
-
-private slots:
-    void accept() override;
-};
-
-#endif
-
-// Local Variables:
-// c-basic-offset: 4
-// End: