Capitalised app name and fixed ubuntu tutorials

.github/workflows/build.yml

@@ -27,6 +27,7 @@ jobs:
           sudo apt-get -o Acquire::Retries=3 update
           sudo apt-get -o Acquire::Retries=3 install libxcb-xinerama0
           sudo apt-get -o Acquire::Retries=3 install libxcb-icccm4 libxcb-image0 libxcb-keysyms1 libxcb-randr0 libxcb-render-util0 libxcb-xfixes0
+          sudo apt-get -o Acquire::Retries=3 install libxcb-shape0
           sudo apt-get -o Acquire::Retries=3 install libpulse-mainloop-glib0
         # sudo apt-get install libgfortran4
         # echo "QT_DEBUG_PLUGINS=1" >> $GITHUB_ENV

README.md

@@ -2,26 +2,26 @@
 
 <img height="80"><img src="./resources/images/ed_logo.svg" height="65">
 
-**easyDiffraction** is a scientific software for modelling and analysis of diffraction data. Currently, **easyDiffraction** covers classical 1D unpolarized neutron powder diffraction data collected using constant wavelength (CW) or time-of-flight (TOF) diffractometers.
+**EasyDiffraction** is a scientific software for modelling and analysis of diffraction data. Currently, **EasyDiffraction** covers classical 1D unpolarized neutron powder diffraction data collected using constant wavelength (CW) or time-of-flight (TOF) diffractometers.
 
 ![easyDiffraction Screenshot](./resources/images/ed_analysis_dark.png)
 
-## What is easydiffraction for?
+## What is EasyDiffraction for?
 
-**easyDiffraction** allows simulation of diffraction patterns based on a structural model and refinement of its parameters. For refinement, the program uses a number of fitting engines (minimizers) such as [lmfit](https://lmfit.github.io/lmfit-py), [bumps](https://github.com/bumps/bumps) and [DFO-LS](https://github.com/numericalalgorithmsgroup/dfols).
+**EasyDiffraction** allows simulation of diffraction patterns based on a structural model and refinement of its parameters. For refinement, the program uses a number of fitting engines (minimizers) such as [lmfit](https://lmfit.github.io/lmfit-py), [bumps](https://github.com/bumps/bumps) and [DFO-LS](https://github.com/numericalalgorithmsgroup/dfols).
 
-**easyDiffraction** is similar to crystallographic programs like FullProf, Jana, GSAS, ShelX, etc. Unlike these programs **easyDiffraction** is based on _external_ crystallographic libraries (calculation engines) such as [CrysPy](https://github.com/ikibalin/cryspy), [CrysFML](https://code.ill.fr/scientific-software/crysfml) and [GSAS-II](https://subversion.xray.aps.anl.gov/trac/pyGSAS). This allows **easyDiffraction** to cover different functionality aspects within a single, intuitive and user-friendly graphical interface. These libraries are included with the installation so there is no need to compile/install them separately.
+**EasyDiffraction** is similar to crystallographic programs like FullProf, Jana, GSAS, ShelX, etc. Unlike these programs **EasyDiffraction** is based on _external_ crystallographic libraries (calculation engines) such as [CrysPy](https://github.com/ikibalin/cryspy), [CrysFML](https://code.ill.fr/scientific-software/crysfml) and [GSAS-II](https://subversion.xray.aps.anl.gov/trac/pyGSAS) (experimental). This allows **EasyDiffraction** to cover different functionality aspects within a single, intuitive and user-friendly graphical interface. These libraries are included with the installation so there is no need to compile/install them separately.
 
 ## Main features
 
-**easyDiffraction** is an open source project under the [BSD-3-Clause License](LICENSE.md). 
+**EasyDiffraction** is an open source project under the [BSD-3-Clause License](LICENSE.md). 
 
-**easyDiffraction** application is cross-platform, with support for Windows, macOS and Linux (Ubuntu). Its intuitive tabbed interface allows for a clear and defined data modelling and analysis workflow. There are also built-in step-by-step user guides and tutorials for new users.
+**EasyDiffraction** application is cross-platform, with support for Windows, macOS and Linux (Ubuntu). Its intuitive tabbed interface allows for a clear and defined data modelling and analysis workflow. There are also built-in step-by-step user guides and tutorials for new users.
 
-Current main features of **easydiffraction**:
+Current main features of **Easydiffraction**:
 
 - Support for both constant-wavelength and time-of-flight 1D unpolarized neutron powder diffraction data.
-- Simulations of diffraction pattern using [CrysPy](https://github.com/ikibalin/cryspy), [CrysFML](https://code.ill.fr/scientific-software/crysfml) and [GSAS-II](https://subversion.xray.aps.anl.gov/trac/pyGSAS) calculation engines.
+- Simulations of diffraction pattern using [CrysPy](https://github.com/ikibalin/cryspy), [CrysFML](https://code.ill.fr/scientific-software/crysfml) and [GSAS-II](https://subversion.xray.aps.anl.gov/trac/pyGSAS) (experimental) calculation engines.
 - Structure refinement (yet unstable) using aforementioned engines.
 - Multiple minimization engines: [lmfit](https://lmfit.github.io/lmfit-py), [bumps](https://github.com/bumps/bumps) and [DFO-LS](https://github.com/numericalalgorithmsgroup/dfols).
 - Parameter constraints during refinement.
@@ -32,7 +32,7 @@ Current main features of **easydiffraction**:
 - Interactive HTML and standard PDF report generation.
 - Undo/redo for both parameter changes and fitting.
 
-Planned improvements / new functionality for **easydiffraction**:
+Planned improvements / new functionality for **EasyDiffraction**:
 
 - Improved refinement.
 - Time-of-flight support using [CrysFML](https://code.ill.fr/scientific-software/crysfml) and [GSAS-II](https://subversion.xray.aps.anl.gov/trac/pyGSAS).
@@ -49,25 +49,25 @@ Planned improvements / new functionality for **easydiffraction**:
 
 ### Downloading
 
-The official **easyDiffraction** installer for Windows, macOS and Linux (Ubuntu) can be found [here](https://github.com/easyScience/easyDiffractionApp/releases):
+The official **EasyDiffraction** installer for Windows, macOS and Linux (Ubuntu) can be found [here](https://github.com/easyScience/easyDiffractionApp/releases):
 
 ### Installing
 
-Run **easyDiffraction** installer and follow the instructions.
+Run **EasyDiffraction** installer and follow the instructions.
 
 ### Uninstalling
 
-Run **MaintenanceTool** from the **easydiffraction** installation directory, select _Remove all components_ and follow the instructions.
+Run **MaintenanceTool** from the **EasyDiffraction** installation directory, select _Remove all components_ and follow the instructions.
 
 ## Common Issues
 
-- On `macOS`, if you see the message _easyDiffractionSetup.app can't be opened because it is from an unidentified developer_, do the following:
-In the **Finder**, locate the **easydiffraction** installer application, then _control-click_ the installer icon, then choose _Open_ from the shortcut menu and finally click _Open_.
+- On `macOS`, if you see the message _EasyDiffractionSetup.app can't be opened because it is from an unidentified developer_, do the following:
+In the **Finder**, locate the **EasyDiffraction** installer application, then _control-click_ the installer icon, then choose _Open_ from the shortcut menu and finally click _Open_.
 - On `Linux` based system there can be the following error on startup: _Failed to create OpenGL context for format QSurfaceFormat_. This is due to a system OpenGL driver problem. Please re-install your graphics card drivers.
 
 ## Contributing
 
-We absolutely welcome contributions. **easyDiffraction** is maintained by the [European Spallation Source ERIC (ESS)](https://europeanspallationsource.se/) and on a volunteer basis and thus we need to foster a community that can support user questions and develop new features to make this software a useful tool for all users while encouraging every member of the community to share their ideas.
+We absolutely welcome contributions. **EasyDiffraction** is maintained by the [European Spallation Source ERIC (ESS)](https://europeanspallationsource.se/) and on a volunteer basis and thus we need to foster a community that can support user questions and develop new features to make this software a useful tool for all users while encouraging every member of the community to share their ideas.
 
 ## Get in touch
 

RELEASE.md

@@ -1,4 +1,4 @@
-### Changes
+### Bug Fixes
 
-- The application installer on macOS is now signed.
-- The Python-based backend framework has been updated from version 3.7 to 3.8.
+- CI for all 3 platforms now works, including making a test video.
+- CrysFML simulation now shows Bragg peaks.

easyDiffractionApp/Gui/Components/SampleAtoms.qml

@@ -31,7 +31,6 @@ EaComponents.TableView {
 
         XmlRole { name: "label"; query: "label/value/string()" }
         XmlRole { name: "type"; query: "specie/value/string()" }
-        //XmlRole { name: "color"; query: "color/string()" }
         XmlRole { name: "x"; query: "fract_x/value/number()" }
         XmlRole { name: "y"; query: "fract_y/value/number()" }
         XmlRole { name: "z"; query: "fract_z/value/number()" }
@@ -250,9 +249,19 @@ EaComponents.TableView {
             'Ts' : '#000000',
             'Og' : '#000000'
         }
+        // Simple case, e.g. Co
         if (colors.hasOwnProperty(symbol)) {
             return colors[symbol]
         }
+        // First 2 symbols, if valency is given for 2 characters element, e.g. Mn3+
+        if (colors.hasOwnProperty(symbol.substring(0, 2))) {
+            return colors[symbol.substring(0, 2)]
+        }
+        // First symbol, if valency is given for 1 characters element, e.g. O2-
+        if (colors.hasOwnProperty(symbol.substring(0, 1))) {
+            return colors[symbol.substring(0, 1)]
+        }
+        // Transparent color if no elements found
         return 'transparent'
     }
 

easyDiffractionApp/Gui/Components/SampleMsps.qml

@@ -17,9 +17,9 @@ import Gui.Globals 1.0 as ExGlobals
 EaComponents.TableView {
     property int numColumnWidth: EaStyle.Sizes.fontPixelSize * 2.5
     property int labelColumnWidth: EaStyle.Sizes.fontPixelSize * 2.5
-    property int typeColumnWidth: EaStyle.Sizes.fontPixelSize * 4.0
+    property int typeColumnWidth: EaStyle.Sizes.fontPixelSize * 4.5
     property int numFixedColumn: 3
-    property int numFlexColumn: 7
+    property int numFlexColumn: 6
     property int flexColumnWidth: (width -
                                     numColumnWidth -
                                     labelColumnWidth -
@@ -76,17 +76,24 @@ EaComponents.TableView {
             enabled: false
             width: typeColumnWidth
             headerText: "Type"
-            model: ["Cani", "Ciso"]
+            model: ["None", "Cani", "Ciso"]
             //currentIndex: model.indexOf(modelMspType)
-            Component.onCompleted: currentIndex = model.indexOf(modelMspType)
+            Component.onCompleted: {
+                currentIndex = model.indexOf(modelMspType)
+                if (currentIndex === -1) {
+                    currentIndex = 0
+                }
+            }
         }
 
+        /*
         EaComponents.TableViewTextInput {
             width: flexColumnWidth
-            headerText: "\u03C7Iso"
+            headerText: "Iso"//"\u03C7Iso"
             text: EaLogic.Utils.toFixed(model.mspIso)
             onEditingFinished: editParameterValue(model.mspIsoId, text)
         }
+        */
 
         EaComponents.TableViewTextInput {
             width: flexColumnWidth

easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml

@@ -54,7 +54,7 @@ EaComponents.SideBarColumn {
     }
 
     EaElements.GroupBox {
-        title: qsTr("Instrument and experiment type")
+        title: qsTr("Experiment type") // qsTr("Instrument and experiment type")
         enabled: ExGlobals.Constants.proxy.experiment.experimentLoaded ||
                  ExGlobals.Constants.proxy.experiment.experimentSkipped
 
@@ -116,7 +116,7 @@ EaComponents.SideBarColumn {
 
                     EaElements.ComboBox {
                         enabled: !ExGlobals.Constants.proxy.experiment.experimentLoaded
-                        width: (EaStyle.Sizes.sideBarContentWidth - EaStyle.Sizes.fontPixelSize * 2 ) / 3
+                        width: (EaStyle.Sizes.sideBarContentWidth - EaStyle.Sizes.fontPixelSize) / 2
                         model: ["Neutron"]
                     }
                 }
@@ -131,7 +131,7 @@ EaComponents.SideBarColumn {
                         property string experimentType: ExGlobals.Constants.proxy.sample.experimentType
 
                         enabled: !ExGlobals.Constants.proxy.experiment.experimentLoaded
-                        width: (EaStyle.Sizes.sideBarContentWidth - EaStyle.Sizes.fontPixelSize * 2 ) / 3
+                        width: (EaStyle.Sizes.sideBarContentWidth - EaStyle.Sizes.fontPixelSize) / 2
 
                         textRole: "text"
                         valueRole: "value"
@@ -154,6 +154,11 @@ EaComponents.SideBarColumn {
                         }
                     }
                 }
+            }
+
+            Row {
+                visible: true
+                spacing: EaStyle.Sizes.fontPixelSize
 
                 Column {
                     EaElements.Label {
@@ -163,14 +168,10 @@ EaComponents.SideBarColumn {
 
                     EaElements.ComboBox {
                         enabled: !ExGlobals.Constants.proxy.experiment.experimentLoaded
-                        width: (EaStyle.Sizes.sideBarContentWidth - EaStyle.Sizes.fontPixelSize * 2 ) / 3
+                        width: (EaStyle.Sizes.sideBarContentWidth - EaStyle.Sizes.fontPixelSize) / 2
                         model: ["Powder"]
                     }
                 }
-            }
-            Row {
-                visible: true
-                spacing: EaStyle.Sizes.fontPixelSize
 
                 Column {
                     EaElements.Label {
@@ -181,7 +182,7 @@ EaComponents.SideBarColumn {
                     EaElements.ComboBox {
                         property bool experimentType: ExGlobals.Constants.proxy.experiment.isSpinPolarized
                         enabled: !ExGlobals.Constants.proxy.experiment.experimentLoaded
-                        width: (EaStyle.Sizes.sideBarContentWidth - EaStyle.Sizes.fontPixelSize * 2 ) / 3
+                        width: (EaStyle.Sizes.sideBarContentWidth - EaStyle.Sizes.fontPixelSize) / 2
 
                         textRole: "text"
                         valueRole: "value"
@@ -290,6 +291,7 @@ EaComponents.SideBarColumn {
 
     EaElements.GroupBox {
         title: qsTr("Associated phases")
+        last: !ExGlobals.Constants.proxy.experiment.isSpinPolarized
         enabled: ExGlobals.Constants.proxy.experiment.experimentLoaded ||
                  ExGlobals.Constants.proxy.experiment.experimentSkipped
 

pyproject.toml

@@ -32,18 +32,17 @@ easyApp = { git = 'https://github.com/easyScience/easyApp.git', rev = 'polarized
 
 #[tool.poetry.dev-dependencies]
 # PyInstaller
-pyinstaller = '4.5.1'  # 4.6-4.7 give "ModuleNotFoundError: No module named 'pip'" on Ubuntu, when run app
+pyinstaller = '4.5.1'  # 4.6-5.2 give "ModuleNotFoundError: No module named 'pip'" on Ubuntu, when run app
 #pyinstaller = { git = 'https://github.com/pyinstaller/pyinstaller.git', rev = 'develop' }
 pywin32-ctypes = { version = '^0.2.0', platform = 'win32' }
 pypiwin32 = { version = '^223', platform = 'win32' }
-pefile = { version = '^2019.4.18', platform = 'win32' }
+pefile = { version = '^2022.5.30', platform = 'win32' }
 # Misc
 toml = '^0.10.2'
 requests = '^2.25.1'
 dephell_licenses = '^0.1.7'
 ffmpeg-python = '^0.2.0'
 mss = '^6.1.0'
-#opencv-python = '^4.5.1'
 opencv-python = '4.5.1.48'
 google-trans-new = '^1.1.9'
 gTTS = '^2.2.2'
@@ -55,7 +54,7 @@ easyDiffraction = 'easyDiffractionApp.main:main'
 # CUSTOM CONFIG
 
 [release]
-app_name = 'easyDiffraction'
+app_name = 'EasyDiffraction'
 tag_template = 'v{VERSION}'
 title_template = 'Version {VERSION} ({DATE})'
 description_file = 'RELEASE.md'
@@ -165,16 +164,16 @@ manual_exclude = [ 'mfc*', 'msvcp*', 'VCRUNTIME*',
                    '*Qt*Scxml*', '*Qt*Sensors*', '*Qt*Sql*', '*Qt*VirtualKeyboard*', '*Qt*Wayland*' ]
 
 [ci.qtifw.setup]
-version = '4.1.0'
+version = '4.4.1'
 https_mirrors = ['download.qt.io', 'ftp.fau.de/qtproject', 'mirrors.dotsrc.org/qtproject']
 base_path = 'official_releases/qt-installer-framework'
 file_name_base = 'QtInstallerFramework'
-file_platform = { macos = 'macOS-x86_64', ubuntu = 'linux-x64', windows = 'windows-x86' }
+file_platform = { macos = 'macOS-x64', ubuntu = 'linux-x64', windows = 'windows-x64' }
 file_ext = { macos = 'dmg', ubuntu = 'run', windows = 'exe' }
 installation_path = { macOS = '/Users/runner/Qt', Linux = '/home/runner/Qt', Windows = 'C:\Qt' }
 
 [ci.ffmpeg.macos]  # https://evermeet.cx/ffmpeg/ffmpeg-4.3.zip
-version = '4.3.1'
+version = '5.0.1'
 base_url = 'https://evermeet.cx/ffmpeg'
 file_name_base = 'ffmpeg-'
 file_ext = '.zip'

tools/Scripts/Config.py

@@ -52,7 +52,7 @@ def __init__(self, branch_name=None):
         self.repository_dir_suffix = self.__dict__['ci']['app']['setup']['repository_dir_suffix']
 
         # Project
-        self.package_name = f'{self.app_name}App'
+        self.package_name = self.__dict__['tool']['poetry']['name']
         self.license_file = self.__dict__['ci']['project']['license_file']
 
     def __getitem__(self, key):

tools/Scripts/InstallerControlScript.js

@@ -14,8 +14,8 @@ Controller.prototype.IntroductionPageCallback = function()
     if (installer.isInstaller())
     {
       var msg = ""
-      msg += "<p>Welcome to the easyDiffraction Setup Wizard.</p>"
-      msg += "<p>easyDiffraction is a scientific software for modelling and analysis of diffraction data.</p>"
+      msg += "<p>Welcome to the EasyDiffraction Setup Wizard.</p>"
+      msg += "<p>EasyDiffraction is a scientific software for modelling and analysis of diffraction data.</p>"
       msg += "<p>For more details, please visit <a href=\"https://easydiffraction.org\">https://easydiffraction.org</a></p>"
       page.MessageLabel.setText(msg)
     }

tools/Scripts/InstallerInstallScript.js

@@ -97,15 +97,15 @@ Component.prototype.createOperations = function()
 
     component.addOperation(
       "Copy",
-      "@TargetDir@/easyDiffraction.desktop",
-      "@HomeDir@/.local/share/applications/easyDiffraction.desktop"
+      "@TargetDir@/@ProductName@.desktop",
+      "@HomeDir@/.local/share/applications/@ProductName@.desktop"
     )
 
     /*
     component.addOperation(
       "Copy",
-      "@TargetDir@/easyDiffraction.desktop",
-      "/usr/share/applications/easyDiffraction.desktop"
+      "@TargetDir@/@ProductName@.desktop",
+      "/usr/share/applications/@ProductName@.desktop"
     )
     */
   }

tools/Scripts/MakeInstaller.py

@@ -307,7 +307,7 @@ def createInstallerSourceDir():
 
 def createOfflineInstaller():
     try:
-        message = 'create installer'
+        message = 'create offline installer'
         qtifw_bin_dir_path = os.path.join(qtifwDirPath(), 'bin')
         qtifw_binarycreator_path = os.path.join(qtifw_bin_dir_path, 'binarycreator')
         qtifw_installerbase_path = os.path.join(qtifw_bin_dir_path, 'installerbase')