easyscience · rozyczko · Jul 28, 2022 · Sep 14, 2021 · Sep 14, 2021 · Sep 14, 2021
diff --git a/.github/workflows/build.yml b/.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
@@ -89,11 +90,7 @@ jobs:
         run: poetry run python ${{ env.SCRIPTS_PATH }}/FreezeApp.py
 
       - name: Create offline and online app installers from freezed app bundle
-        run: poetry run python ${{ env.SCRIPTS_PATH }}/MakeInstaller.py ${{ secrets.BINARY_SIGN_WIN }} ${{ secrets.CERT_ZIP_PASS }}
-
-      - name: Sign the installer
-        if: False  # temporarily disabled until EC signing is automated
-        run: poetry run python ${{ env.SCRIPTS_PATH }}/Signatures.py ${{ secrets.BINARY_SIGN_WIN }} ${{ secrets.CERT_ZIP_PASS }}
+        run: poetry run python ${{ env.SCRIPTS_PATH }}/MakeInstaller.py
 
       - name: Set up screen recording dependencies (macOS)
         if: runner.os == 'macOS'
@@ -125,10 +122,22 @@ jobs:
         run: poetry run python ${{ env.SCRIPTS_PATH }}/RunApp.py --testmode
 
       - name: Rename test videos
-        run: poetry run python ${{ env.SCRIPTS_PATH }}/CreateTestVideos.py ${{ env.BRANCH_NAME }}
+        run: >
+          poetry run python ${{ env.SCRIPTS_PATH }}/RenameTestVideos.py
+          ${{ env.BRANCH_NAME }}
+
+      - name: Sign app installer
+        if: github.event_name == 'push' && env.BRANCH_NAME == 'master'
+        run: >
+          poetry run python ${{ env.SCRIPTS_PATH }}/SignAppInstaller.py
+          ${{ env.BRANCH_NAME }}
+          ${{ secrets.MACOS_CERTIFICATE_ENCODED }} ${{ secrets.MACOS_CERTIFICATE_PASSWORD }}
+          ${{ secrets.APPSTORE_NOTARIZATION_USERNAME }} ${{ secrets.APPSTORE_NOTARIZATION_PASSWORD }}
 
-      - name: Create zip archive of offline app installer
-        run: poetry run python ${{ env.SCRIPTS_PATH }}/ZipArtifacts.py ${{ env.BRANCH_NAME }}
+      - name: Create zip archive of offline app installer for distribution
+        run: >
+          poetry run python ${{ env.SCRIPTS_PATH }}/ZipAppInstaller.py
+          ${{ env.BRANCH_NAME }}
 
       - name: Upload zipped offline app installer to GitHub releases (non-master branch)
         if: github.event_name == 'push' && env.BRANCH_NAME != 'master'
@@ -139,7 +148,7 @@ jobs:
           allowUpdates: true
           replacesArtifacts: true
           token: ${{ secrets.GITHUB_TOKEN }}
-          artifacts: "${{ env.DISTRIBUTION_PATH }}/${{ env.APP_NAME }}_*.zip,${{ env.DISTRIBUTION_PATH }}/tutorial_*.mp4"
+          artifacts: "${{ env.DISTRIBUTION_PATH }}/*.zip,${{ env.DISTRIBUTION_PATH }}/*.mp4"
           tag: ${{ env.BRANCH_NAME }}
           name: ${{ env.BRANCH_NAME }}
           bodyFile: "RELEASE.md"
@@ -153,11 +162,14 @@ jobs:
           allowUpdates: true
           replacesArtifacts: true
           token: ${{ secrets.GITHUB_TOKEN }}
-          artifacts: "${{ env.DISTRIBUTION_PATH }}/${{ env.APP_NAME }}_*.zip"
+          artifacts: "${{ env.DISTRIBUTION_PATH }}/*.zip"
           tag: ${{ env.RELEASE_TAG }}
           name: ${{ env.RELEASE_TITLE }}
           bodyFile: "RELEASE.md"
 
       - name: Upload online app installer to repository via FTP
         if: github.event_name == 'push'
-        run: poetry run python ${{ env.SCRIPTS_PATH }}/UploadToFtp.py ${{ env.BRANCH_NAME }} ${{ secrets.APP_REPO_FTP_PASSWORD }}
+        run: >
+          poetry run python ${{ env.SCRIPTS_PATH }}/UploadToFtp.py
+          ${{ env.BRANCH_NAME }}
+          ${{ secrets.APP_REPO_FTP_PASSWORD }}
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -1,3 +1,24 @@
+# Version 0.8.4-beta (28 Jul 2022)
+
+### New Features
+
+- Simulating and fitting polarised data using the [CrysPy](https://github.com/ikibalin/cryspy) calculation engine.
+- Reading CIF files with experimental data and instrumental parameters.
+
+### Changes
+
+- Default example with experimental phase has been modified.
+- Added example projects with polarised data.
+- Windows installer is now 64-bit.
+
+### Bug Fixes
+
+- CrysFML simulation now shows Bragg peaks.
+- Inclusion of the space group setting in calculations.
+- The `Project save` button is now disabled for read-only example projects.
+- The `Reset state` functionality now resets calculator choice.
+- Overall performance has been improved.
+
 # Version 0.8.3-beta (27 Jan 2022)
 
 ### Features

diff --git a/README.md b/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
 

diff --git a/RELEASE.md b/RELEASE.md
@@ -1,3 +1,18 @@
+### New Features
+
+- Simulating and fitting polarised data using the [CrysPy](https://github.com/ikibalin/cryspy) calculation engine.
+- Reading CIF files with experimental data and instrumental parameters.
+
 ### Changes
 
-- The Python-based backend framework has been updated from version 3.7 to 3.8.
+- Default example with experimental phase has been modified.
+- Added example projects with polarised data.
+- Windows installer is now 64-bit.
+
+### Bug Fixes
+
+- CrysFML simulation now shows Bragg peaks.
+- Inclusion of the space group setting in calculations.
+- The `Project save` button is now disabled for read-only example projects.
+- The `Reset state` functionality now resets calculator choice.
+- Overall performance has been improved.
diff --git a/easyDiffractionApp/Gui/Components/AnalysisDataChartBokeh.qml b/easyDiffractionApp/Gui/Components/AnalysisDataChartBokeh.qml
@@ -18,9 +18,12 @@ EaCharts.BaseBokeh {
     phaseData: ExGlobals.Constants.proxy.plotting1d.bokehPhasesDataObj
 
     plotRanges: ExGlobals.Constants.proxy.plotting1d.analysisPlotRangesObj
+    isSpinPolarized: ExGlobals.Constants.proxy.experiment.isSpinPolarized
+    setSpinComponent: ExGlobals.Constants.proxy.experiment.setSpinComponent
+    spinComponent: ExGlobals.Constants.proxy.experiment.spinComponent
 
     xAxisTitle: {
-        if (ExGlobals.Constants.proxy.sample.experimentType === 'powder1DCW') {
+        if ((ExGlobals.Constants.proxy.sample.experimentType === 'powder1DCW') || (ExGlobals.Constants.proxy.sample.experimentType === 'powder1DCWpol')) {
             return "2θ (deg)"
         } else if (ExGlobals.Constants.proxy.sample.experimentType === 'powder1DTOF') {
             return "TOF (μs)"

diff --git a/easyDiffractionApp/Gui/Components/ApplicationWindow.qml b/easyDiffractionApp/Gui/Components/ApplicationWindow.qml
@@ -34,7 +34,8 @@ EaComponents.ApplicationWindow {
 
         EaElements.ToolButton {
             enabled: ExGlobals.Constants.proxy.project.stateHasChanged &&
-                     ExGlobals.Constants.proxy.project.currentProjectPath !== '--- EXAMPLE ---'
+                     ExGlobals.Constants.proxy.project.projectCreated &&
+                     !ExGlobals.Constants.proxy.project.readOnly
             highlighted: true
             fontIcon: "save"
             ToolTip.text: qsTr("Save current state of the project")

diff --git a/easyDiffractionApp/Gui/Components/ExperimentDataChartBokeh.qml b/easyDiffractionApp/Gui/Components/ExperimentDataChartBokeh.qml
@@ -13,8 +13,12 @@ EaCharts.BaseBokeh {
 
     plotRanges: ExGlobals.Constants.proxy.plotting1d.experimentPlotRangesObj
 
+    isSpinPolarized: ExGlobals.Constants.proxy.experiment.isSpinPolarized
+    setSpinComponent: ExGlobals.Constants.proxy.experiment.setSpinComponent
+    spinComponent: ExGlobals.Constants.proxy.experiment.spinComponent
+
     xAxisTitle: {
-        if (ExGlobals.Constants.proxy.sample.experimentType === 'powder1DCW') {
+        if ((ExGlobals.Constants.proxy.sample.experimentType === 'powder1DCW') || (ExGlobals.Constants.proxy.sample.experimentType === 'powder1DCWpol')) {
             return "2θ (deg)"
         } else if (ExGlobals.Constants.proxy.sample.experimentType === 'powder1DTOF') {
             return "TOF (μs)"

diff --git a/easyDiffractionApp/Gui/Components/ProjectExamples.qml b/easyDiffractionApp/Gui/Components/ProjectExamples.qml
@@ -17,6 +17,7 @@ import Gui.Globals 1.0 as ExGlobals
 EaComponents.TableView {
     id: tableView
 
+    maxRowCountShow: 9
     defaultInfoText: qsTr("No Examples Available")
 
     // Table model
@@ -57,7 +58,7 @@ EaComponents.TableView {
             text: model.name
         }
 
-        EaComponents.TableViewLabel {
+        EaComponents.TableViewLabelControl {
             id: descriptionColumn
 
             width: EaStyle.Sizes.fontPixelSize * 24
@@ -66,6 +67,7 @@ EaComponents.TableView {
 
             headerText: "Description"
             text: model.description
+            ToolTip.text: model.description
         }
 
         EaComponents.TableViewButton {

diff --git a/easyDiffractionApp/Gui/Components/SampleAdps.qml b/easyDiffractionApp/Gui/Components/SampleAdps.qml
@@ -15,6 +15,17 @@ import easyApp.Gui.Logic 1.0 as EaLogic
 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 numFixedColumn: 3
+    property int numFlexColumn: 7
+    property int flexColumnWidth: (width -
+                                    numColumnWidth -
+                                    labelColumnWidth -
+                                    typeColumnWidth -
+                                    EaStyle.Sizes.tableColumnSpacing * (numFixedColumn + numFlexColumn - 1)) /
+                                    numFlexColumn
 
     // Table model
 
@@ -49,72 +60,71 @@ EaComponents.TableView {
         property string modelAdpType: model.adpType
 
         EaComponents.TableViewLabel {
-            width: EaStyle.Sizes.fontPixelSize * 2.5
+            width: numColumnWidth
             headerText: "No."
             text: model.index + 1
         }
 
         EaComponents.TableViewLabel {
-            id: adpAtomLabel
             horizontalAlignment: Text.AlignLeft
-            width: EaStyle.Sizes.fontPixelSize * 3.8
+            width: labelColumnWidth
             headerText: "Label"
             text: model.label
         }
 
         EaComponents.TableViewComboBox {
             enabled: false
-            width: adpAtomLabel.width * 1.2
+            width: typeColumnWidth
             headerText: "Type"
             model: ["Uiso", "Uani", "Biso", "Bani"]
             //currentIndex: model.indexOf(modelAdpType)
             Component.onCompleted: currentIndex = model.indexOf(modelAdpType)
         }
 
         EaComponents.TableViewTextInput {
-            width: adpAtomLabel.width
+            width: flexColumnWidth
             headerText: "Iso"
             text: EaLogic.Utils.toFixed(model.adpIso)
             onEditingFinished: editParameterValue(model.adpIsoId, text)
         }
 
         EaComponents.TableViewTextInput {
-            width: adpAtomLabel.width
+            width: flexColumnWidth
             headerText: "Ani11"
             text: EaLogic.Utils.toFixed(model.adpAni11)
             onEditingFinished: editParameterValue(model.adpAniId11, text)
         }
 
         EaComponents.TableViewTextInput {
-            width: adpAtomLabel.width
+            width: flexColumnWidth
             headerText: "Ani22"
             text: EaLogic.Utils.toFixed(model.adpAni22)
             onEditingFinished: editParameterValue(model.adpAniId22, text)
         }
 
         EaComponents.TableViewTextInput {
-            width: adpAtomLabel.width
+            width: flexColumnWidth
             headerText: "Ani33"
             text: EaLogic.Utils.toFixed(model.adpAni33)
             onEditingFinished: editParameterValue(model.adpAniId33, text)
         }
 
         EaComponents.TableViewTextInput {
-            width: adpAtomLabel.width
+            width: flexColumnWidth
             headerText: "Ani12"
             text: EaLogic.Utils.toFixed(model.adpAni12)
             onEditingFinished: editParameterValue(model.adpAniId12, text)
         }
 
         EaComponents.TableViewTextInput {
-            width: adpAtomLabel.width
+            width: flexColumnWidth
             headerText: "Ani13"
             text: EaLogic.Utils.toFixed(model.adpAni13)
             onEditingFinished: editParameterValue(model.adpAniId13, text)
         }
 
         EaComponents.TableViewTextInput {
-            width: adpAtomLabel.width
+            width: flexColumnWidth
             headerText: "Ani23"
             text: EaLogic.Utils.toFixed(model.adpAni23)
             onEditingFinished: editParameterValue(model.adpAniId23, text)