diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 59c94519ca..b396a01494 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/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 diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index ad1a68a3f9..1b34b0c7bd 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -55,12 +55,19 @@ - + + + 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 + + + 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 diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 752e6783a4..09a180683d 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/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); diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index f331d18e31..38fe00607e 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/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(); diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui index 9d1bab7a91..ab922033bc 100644 --- a/tools/lammps-gui/lammpsgui.ui +++ b/tools/lammps-gui/lammpsgui.ui @@ -75,8 +75,6 @@ - @@ -298,14 +296,6 @@ Restart &LAMMPS - diff --git a/tools/lammps-gui/logwindow.cpp b/tools/lammps-gui/logwindow.cpp index ee92e6da8b..82689924dc 100644 --- a/tools/lammps-gui/logwindow.cpp +++ b/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 diff --git a/tools/lammps-gui/runwham.cpp b/tools/lammps-gui/runwham.cpp deleted file mode 100644 index d155992b07..0000000000 --- a/tools/lammps-gui/runwham.cpp +++ /dev/null @@ -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 -#include -#include -#include -#include -#include -#include - -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: diff --git a/tools/lammps-gui/runwham.h b/tools/lammps-gui/runwham.h deleted file mode 100644 index ab8370273f..0000000000 --- a/tools/lammps-gui/runwham.h +++ /dev/null @@ -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 - -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: