-**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.
-## 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
index 05d9f597..c69944eb 100644
--- a/RELEASE.md
+++ b/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.
diff --git a/easyDiffractionApp/Gui/Components/SampleAtoms.qml b/easyDiffractionApp/Gui/Components/SampleAtoms.qml
index 9ff3b7a4..785dd3ba 100644
--- a/easyDiffractionApp/Gui/Components/SampleAtoms.qml
+++ b/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'
}
diff --git a/easyDiffractionApp/Gui/Components/SampleMsps.qml b/easyDiffractionApp/Gui/Components/SampleMsps.qml
index d09c909d..2c85e5e5 100644
--- a/easyDiffractionApp/Gui/Components/SampleMsps.qml
+++ b/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
diff --git a/easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml b/easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml
index 758158c4..8785ca87 100644
--- a/easyDiffractionApp/Gui/Pages/Experiment/SideBarBasic.qml
+++ b/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
diff --git a/pyproject.toml b/pyproject.toml
index a268f83f..f80c0da7 100644
--- a/pyproject.toml
+++ b/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'
diff --git a/tools/Scripts/Config.py b/tools/Scripts/Config.py
index bcf1f093..c3b56a52 100644
--- a/tools/Scripts/Config.py
+++ b/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):
diff --git a/tools/Scripts/InstallerControlScript.js b/tools/Scripts/InstallerControlScript.js
index bc519217..4ce21d63 100644
--- a/tools/Scripts/InstallerControlScript.js
+++ b/tools/Scripts/InstallerControlScript.js
@@ -14,8 +14,8 @@ Controller.prototype.IntroductionPageCallback = function()
if (installer.isInstaller())
{
var msg = ""
- msg += "Welcome to the easyDiffraction Setup Wizard.
" - msg += "easyDiffraction is a scientific software for modelling and analysis of diffraction data.
" + msg += "Welcome to the EasyDiffraction Setup Wizard.
" + msg += "EasyDiffraction is a scientific software for modelling and analysis of diffraction data.
" msg += "For more details, please visit https://easydiffraction.org
" page.MessageLabel.setText(msg) } diff --git a/tools/Scripts/InstallerInstallScript.js b/tools/Scripts/InstallerInstallScript.js index 0e0fa5f0..f536a2e0 100644 --- a/tools/Scripts/InstallerInstallScript.js +++ b/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" ) */ } diff --git a/tools/Scripts/MakeInstaller.py b/tools/Scripts/MakeInstaller.py index cc36945e..e40f7020 100644 --- a/tools/Scripts/MakeInstaller.py +++ b/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')