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Refactor the Qui ToolBox tabs
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@nutjunkie
nutjunkie committed May 14, 2019
1 parent 847d330 commit 9b8641d
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Showing 32 changed files with 1,774 additions and 1,205 deletions.
Binary file modified share/qchem_option.db
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1 change: 1 addition & 0 deletions src/Network/SshConnection.C
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Expand Up @@ -305,6 +305,7 @@ void SshConnection::authenticate(AuthenticationT const authentication, QString&
switch (rc) {
case LIBSSH2_ERROR_NONE:
m_status = Connection::Authenticated;
QLOG_INFO() << "SSH Connection established";
break;

case LIBSSH2_ERROR_PUBLICKEY_NOT_FOUND:
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2 changes: 2 additions & 0 deletions src/Process/JobMonitor.C
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Expand Up @@ -492,6 +492,8 @@ bool JobMonitor::getQueueResources(Server* server, QChemJobInfo& qchemJobInfo)
if (list.isEmpty()) {
QLOG_DEBUG() << "QueueResources List is empty, getting queue information";
QString info(server->queueInfo());
QLOG_TRACE() << info;

ServerConfiguration::QueueSystemT queueSystem(configuration.queueSystem());

switch (queueSystem) {
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34 changes: 34 additions & 0 deletions src/Qui/AdcTab.h
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#ifndef QUI_ADCTAB_H
#define QUI_ADCTAB_H

/*!
* \file AdcTab.h
*
* \brief contains class definitions associated with the ADC tab
* in the toolBoxOptions widget of the QUI.
*
* \author Andrew Gilbert
* \date May 2019
*/

#include "ui_AdcTab.h"


namespace Qui {

class AdcTab : public QWidget {

Q_OBJECT

public:
AdcTab(QWidget* parent) : QWidget(parent) {
m_ui.setupUi(this);
}

// Public access for the logic to operate
Ui::AdcTab m_ui;
};

} // end namespaces Qui

#endif
140 changes: 140 additions & 0 deletions src/Qui/AdcTab.ui
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<?xml version="1.0" encoding="UTF-8"?>
<ui version="4.0">
<class>AdcTab</class>
<widget class="QWidget" name="AdcTab">
<property name="geometry">
<rect>
<x>0</x>
<y>0</y>
<width>391</width>
<height>234</height>
</rect>
</property>
<property name="windowTitle">
<string>Form</string>
</property>
<layout class="QVBoxLayout" name="verticalLayout">
<item>
<layout class="QGridLayout" name="gridLayoutADC2">
<item row="3" column="0">
<widget class="QCheckBox" name="adc_prop_cd">
<property name="text">
<string>Circular Dichroism</string>
</property>
</widget>
</item>
<item row="3" column="1">
<widget class="QCheckBox" name="adc_prop_soc">
<property name="text">
<string>Spin-Orbit Coupling</string>
</property>
</widget>
</item>
<item row="2" column="1">
<widget class="QCheckBox" name="adc_ecorr">
<property name="text">
<string>Energy Corrections</string>
</property>
</widget>
</item>
<item row="0" column="0">
<layout class="QGridLayout" name="gridLayout">
<item row="0" column="0">
<widget class="QLabel" name="label_adc1">
<property name="text">
<string>Singlet States</string>
</property>
<property name="buddy">
<cstring>qui_adc_states1</cstring>
</property>
</widget>
</item>
<item row="1" column="1">
<widget class="QLineEdit" name="qui_adc_states2"/>
</item>
<item row="1" column="0">
<widget class="QLabel" name="label_adc2">
<property name="text">
<string>Triplet States</string>
</property>
<property name="buddy">
<cstring>qui_adc_states2</cstring>
</property>
</widget>
</item>
<item row="0" column="1">
<widget class="QLineEdit" name="qui_adc_states1"/>
</item>
<item row="2" column="0">
<widget class="QLabel" name="label_adc_core">
<property name="text">
<string>Core Orbitals</string>
</property>
</widget>
</item>
<item row="2" column="1">
<widget class="QSpinBox" name="qui_adc_core"/>
</item>
</layout>
</item>
<item row="2" column="0">
<widget class="QCheckBox" name="adc_prop_tpa">
<property name="text">
<string>Two-Photon Absorption</string>
</property>
</widget>
</item>
<item row="1" column="0">
<widget class="QCheckBox" name="adc_prop_es">
<property name="text">
<string>Excited State Properties</string>
</property>
</widget>
</item>
<item row="3" column="2">
<spacer name="horizontalSpacer">
<property name="orientation">
<enum>Qt::Horizontal</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>166</width>
<height>18</height>
</size>
</property>
</spacer>
</item>
<item row="1" column="1">
<widget class="QCheckBox" name="adc_prop_es2es">
<property name="text">
<string>State-to-State Properties</string>
</property>
</widget>
</item>
<item row="4" column="0">
<widget class="QCheckBox" name="adc_do_diis">
<property name="text">
<string>Use DIIS</string>
</property>
</widget>
</item>
</layout>
</item>
<item>
<spacer name="verticalSpacer">
<property name="orientation">
<enum>Qt::Vertical</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>20</width>
<height>21</height>
</size>
</property>
</spacer>
</item>
</layout>
</widget>
<resources/>
<connections/>
</ui>
34 changes: 34 additions & 0 deletions src/Qui/AimdTab.h
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#ifndef QUI_AIMDTAB_H
#define QUI_AIMDTAB_H

/*!
* \file AimdTab.h
*
* \brief contains class definitions associated with the AIMDtab
* in the toolBoxOptions widget of the QUI.
*
* \author Andrew Gilbert
* \date May 2019
*/

#include "ui_AimdTab.h"


namespace Qui {

class AimdTab : public QWidget {

Q_OBJECT

public:
AimdTab(QWidget* parent) : QWidget(parent) {
m_ui.setupUi(this);
}

// Public access for the logic to operate
Ui::AimdTab m_ui;
};

} // end namespaces Qui

#endif
136 changes: 136 additions & 0 deletions src/Qui/AimdTab.ui
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<?xml version="1.0" encoding="UTF-8"?>
<ui version="4.0">
<class>AimdTab</class>
<widget class="QWidget" name="AimdTab">
<property name="geometry">
<rect>
<x>0</x>
<y>0</y>
<width>461</width>
<height>163</height>
</rect>
</property>
<property name="windowTitle">
<string>Form</string>
</property>
<layout class="QVBoxLayout" name="verticalLayout">
<item>
<layout class="QGridLayout" name="_4">
<item row="2" column="0">
<widget class="QCheckBox" name="deuterate">
<property name="text">
<string>Deuterate</string>
</property>
</widget>
</item>
<item row="1" column="1">
<widget class="QComboBox" name="aimd_initial_velocities"/>
</item>
<item row="0" column="3">
<widget class="QSpinBox" name="aimd_steps"/>
</item>
<item row="1" column="3">
<widget class="QSpinBox" name="aimd_time_step">
<property name="suffix">
<string> a.u.</string>
</property>
</widget>
</item>
<item row="3" column="2">
<widget class="QLabel" name="label_82">
<property name="text">
<string>Electron Mass</string>
</property>
</widget>
</item>
<item row="1" column="2">
<widget class="QLabel" name="label_61">
<property name="text">
<string>Time Step</string>
</property>
</widget>
</item>
<item row="3" column="3">
<widget class="QSpinBox" name="aimd_fictitious_mass">
<property name="suffix">
<string> a.u.</string>
</property>
<property name="maximum">
<number>9999</number>
</property>
</widget>
</item>
<item row="1" column="0">
<widget class="QLabel" name="label_83">
<property name="text">
<string>Initial Velocities</string>
</property>
</widget>
</item>
<item row="0" column="1">
<widget class="QComboBox" name="aimd_method"/>
</item>
<item row="2" column="3">
<widget class="QSpinBox" name="aimd_temp">
<property name="suffix">
<string> K</string>
</property>
<property name="maximum">
<number>9999</number>
</property>
</widget>
</item>
<item row="0" column="0">
<widget class="QLabel" name="label_84">
<property name="text">
<string>Method</string>
</property>
</widget>
</item>
<item row="0" column="2">
<widget class="QLabel" name="label_86">
<property name="text">
<string>Number of Steps</string>
</property>
</widget>
</item>
<item row="2" column="2">
<widget class="QLabel" name="label_87">
<property name="text">
<string>Temperature</string>
</property>
</widget>
</item>
<item row="0" column="4">
<spacer name="horizontalSpacer_18">
<property name="orientation">
<enum>Qt::Horizontal</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>40</width>
<height>20</height>
</size>
</property>
</spacer>
</item>
</layout>
</item>
<item>
<spacer name="verticalSpacer">
<property name="orientation">
<enum>Qt::Vertical</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>17</width>
<height>0</height>
</size>
</property>
</spacer>
</item>
</layout>
</widget>
<resources/>
<connections/>
</ui>
34 changes: 34 additions & 0 deletions src/Qui/AttenuationParameterTab.h
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#ifndef QUI_ATTENUATIONPARAMETERTAB_H
#define QUI_ATTENUATIONPARAMETERTAB_H

/*!
* \file AttenuationParameterTab.h
*
* \brief contains class definitions associated with the Attenuation Parameter
* in the toolBoxOptions widget of the QUI.
*
* \author Andrew Gilbert
* \date May 2019
*/

#include "ui_AttenuationParameterTab.h"


namespace Qui {

class AttenuationParameterTab : public QWidget {

Q_OBJECT

public:
AttenuationParameterTab(QWidget* parent) : QWidget(parent) {
m_ui.setupUi(this);
}

// Public access for the logic to operate
Ui::AttenuationParameterTab m_ui;
};

} // end namespaces Qui

#endif
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