MDANSE-GUI 2.0.0__tar.gz → 2.0.1__tar.gz

{mdanse_gui-2.0.0/Src/MDANSE_GUI.egg-info → mdanse_gui-2.0.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MDANSE_GUI
-Version: 2.0.0
+Version: 2.0.1
 Summary: MDANSE GUI package - the graphical interface for MDANSE
 Maintainer-email: Maciej Bartkowiak <maciej.bartkowiak@stfc.ac.uk>, "Chi Y. Cheng" <chi.cheng@stfc.ac.uk>, Jacob Wilkins <jacob.wilkins@stfc.ac.uk>
 License: GNU GENERAL PUBLIC LICENSE
@@ -724,19 +724,6 @@ Molecular Dynamics Analysis for Neutron Scattering Experiments (MDANSE) software
 
 The GUI depends on the [MDANSE package](https://pypi.org/project/MDANSE).
 
-## Version information
-
-This is the first release of MDANSE_GUI 2.0.0.
-
-> [!NOTE]
-> Considering the large number of different MD engines and analysis types,
-> it is still possible that some conversion or analysis runs will not
-> produce the expected results. Please report any problems
-> you experience while using MDANSE by adding them to the
-> [GitHub issue tracker](https://github.com/ISISNeutronMuon/MDANSE/issues).
-> You can also send a message to MDANSE-help@stfc.ac.uk to get in touch
-> with MDANSE developers.
-
 ## Quick start: installation
 
 We recommend that you install MDANSE in a Python virtual environment.

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/README.md

@@ -7,19 +7,6 @@ Molecular Dynamics Analysis for Neutron Scattering Experiments (MDANSE) software
 
 The GUI depends on the [MDANSE package](https://pypi.org/project/MDANSE).
 
-## Version information
-
-This is the first release of MDANSE_GUI 2.0.0.
-
-> [!NOTE]
-> Considering the large number of different MD engines and analysis types,
-> it is still possible that some conversion or analysis runs will not
-> produce the expected results. Please report any problems
-> you experience while using MDANSE by adding them to the
-> [GitHub issue tracker](https://github.com/ISISNeutronMuon/MDANSE/issues).
-> You can also send a message to MDANSE-help@stfc.ac.uk to get in touch
-> with MDANSE developers.
-
 ## Quick start: installation
 
 We recommend that you install MDANSE in a Python virtual environment.

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/ElementsDatabaseEditor.py

@@ -410,8 +410,8 @@ class ElementModel(QStandardItemModel):
         column = idx.column()
         row_name = self.verticalHeaderItem(row).text()
         column_name = self.horizontalHeaderItem(column).text()
-        LOG.info(f"data:{data}, text:{text}, row:{row}, column:{column}")
-        LOG.info(f"column name={column_name}, row name={row_name}")
+        LOG.debug(f"data:{data}, text:{text}, row:{row}, column:{column}")
+        LOG.debug(f"column name={column_name}, row name={row_name}")
         self.database.set_value(row_name, column_name, text)
         self.save_changes()
 
@@ -610,7 +610,7 @@ class ElementModel(QStandardItemModel):
         if new_label not in self.database.default_atoms_types:
             item.setForeground(self.custom_header_brush)
         self.setVerticalHeaderItem(self.rowCount() - 1, item)
-        LOG.info(f"self.all_row_names has length: {len(self.all_row_names)}")
+        LOG.debug(f"self.all_row_names has length: {len(self.all_row_names)}")
 
     @Slot()
     def copy_rows(self):
@@ -708,7 +708,7 @@ class ElementModel(QStandardItemModel):
             item.setForeground(self.custom_header_brush)
         self.setHorizontalHeaderItem(self.columnCount() - 1, item)
         self.parent().set_column_delegate(self.columnCount() - 1)
-        LOG.info(f"self.all_column_names has length: {len(self.all_column_names)}")
+        LOG.debug(f"self.all_column_names has length: {len(self.all_column_names)}")
 
     @Slot(dict)
     def add_new_column(self, input_variables: dict):

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/InputWidgets/QVectorsWidget.py

@@ -141,22 +141,25 @@ class VectorModel(QStandardItemModel):
         """Validate input types and return a dictionary of input parameters."""
         params = {}
         all_inputs_are_valid = True
-        for rownum in range(self.rowCount()):
-            name = str(self.item(rownum, 0).text())
-            value = str(self.item(rownum, 1).text())
-            vtype = str(self.item(rownum, 2).text())
-            try:
-                params[name] = self.parse_vtype(vtype, value, name)
-            except ValueError:
-                params[name] = "failed"
-            if params[name] == "failed":
-                self.item(rownum, 1).setData(
-                    QBrush(Qt.GlobalColor.red),
-                    role=Qt.ItemDataRole.BackgroundRole,
-                )
-                all_inputs_are_valid = False
-            else:
-                self.item(rownum, 1).setData(0, role=Qt.ItemDataRole.BackgroundRole)
+        with block_signals(self):
+            # block signals to stop updateValue call on the colour
+            # background change
+            for rownum in range(self.rowCount()):
+                name = str(self.item(rownum, 0).text())
+                value = str(self.item(rownum, 1).text())
+                vtype = str(self.item(rownum, 2).text())
+                try:
+                    params[name] = self.parse_vtype(vtype, value, name)
+                except ValueError:
+                    params[name] = "failed"
+                if params[name] == "failed":
+                    self.item(rownum, 1).setData(
+                        QBrush(Qt.GlobalColor.red),
+                        role=Qt.ItemDataRole.BackgroundRole,
+                    )
+                    all_inputs_are_valid = False
+                else:
+                    self.item(rownum, 1).setData(0, role=Qt.ItemDataRole.BackgroundRole)
         self.input_is_valid.emit(all_inputs_are_valid)
         return params
 

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/Resources/InstrumentDefinitions.toml

@@ -11,6 +11,7 @@ _q_min = "0.1"
 _q_max = "4.0"
 _q_step = "0.1"
 _q_width = "0.1"
+_number_of_samples = "100000"
 _vectors_per_shell = "1000"
 _axis_1 = "1.0,0.0,0.0"
 _axis_2 = "0.0,1.0,0.0"
@@ -28,6 +29,7 @@ _q_min = "0.18"
 _q_max = "1.8"
 _q_step = "0.05"
 _q_width = "0.02"
+_number_of_samples = "100000"
 _vectors_per_shell = "1200"
 _axis_1 = "1.0,0.0,0.0"
 _axis_2 = "0.0,1.0,0.0"
@@ -45,6 +47,7 @@ _q_min = "0.37"
 _q_max = "3.6"
 _q_step = "0.05"
 _q_width = "0.02"
+_number_of_samples = "100000"
 _vectors_per_shell = "1200"
 _axis_1 = "1.0,0.0,0.0"
 _axis_2 = "0.0,1.0,0.0"
@@ -62,6 +65,7 @@ _q_min = "0.18"
 _q_max = "1.8"
 _q_step = "0.05"
 _q_width = "0.02"
+_number_of_samples = "100000"
 _vectors_per_shell = "1200"
 _axis_1 = "1.0,0.0,0.0"
 _axis_2 = "0.0,1.0,0.0"
@@ -79,6 +83,7 @@ _q_min = "0.37"
 _q_max = "3.6"
 _q_step = "0.05"
 _q_width = "0.02"
+_number_of_samples = "100000"
 _vectors_per_shell = "1200"
 _axis_1 = "1.0,0.0,0.0"
 _axis_2 = "0.0,1.0,0.0"
@@ -96,6 +101,7 @@ _q_min = "0.1"
 _q_max = "10.0"
 _q_step = "0.1"
 _q_width = "0.01"
+_number_of_samples = "100000"
 _vectors_per_shell = "1500"
 _axis_1 = "1.0,0.0,0.0"
 _axis_2 = "0.0,1.0,0.0"

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/Tabs/Models/JobHolder.py

@@ -379,7 +379,7 @@ class JobHolder(QStandardItemModel):
         communicator.finished.connect(item_th.on_finished)  # bool
         communicator.oscillate.connect(item_th.on_oscillate)  # nothing
 
-        LOG.info("Watcher thread ready to start!")
+        LOG.debug("Watcher thread ready to start!")
         watcher_thread.start()
         try:
             task_name = str(job_name)
@@ -407,7 +407,7 @@ class JobHolder(QStandardItemModel):
             listener=listener,
         )
 
-        LOG.info("Subprocess ready to start!")
+        LOG.debug("Subprocess ready to start!")
         subprocess_ref.start()
 
     def startProcessAndLoad(self, job_vars: list):

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/Tabs/Plotters/Heatmap.py

@@ -388,8 +388,6 @@ class Heatmap(Plotter):
         data = line.get_array().T
         extent = line.get_extent()
 
-        LOG.warning("%s", data.shape)
-
         x, y = (
             np.linspace(start, stop, n)
             for (start, stop), n in zip(

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/Tabs/Plotters/Text.py

@@ -428,12 +428,10 @@ class Text(Plotter):
             optionally, new QTextBrowser to be used
 
         """
-        LOG.debug("Text.clear stared")
         target = self._figure if figure is None else figure
         if target is None:
             return
         target.clear()
-        LOG.debug("Text.clear finished")
 
     def adjust_formatter(
         self,
@@ -475,13 +473,11 @@ class Text(Plotter):
             for displaying text.
 
         """
-        LOG.debug("Text.get_figure stared")
         target = self._figure if figure is None else figure
         if target is None:
             LOG.error(f"PlottingContext can't plot to {target}")
             return None
         target.clear()
-        LOG.debug("Text.get_figure finished")
         return target
 
     def apply_settings(self, plotting_context: PlottingContext, colours=None):
@@ -526,7 +522,6 @@ class Text(Plotter):
             ignored
 
         """
-        LOG.debug("Text.plot stared")
         target = self.get_figure(figure)
         if target is None:
             return

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/Tabs/Plotters/Vectors.py

@@ -121,8 +121,8 @@ class Vectors(Plotter):
             target.canvas.draw()
         single_plot_stack = [222, 221]
         label_stack = [
-            "Unique",
-            "Total",
+            "Used",
+            "Found",
         ]
         for databundle in plotting_context.datasets().values():
             dataset = databundle.dataset

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/Tabs/Views/ActionsTree.py

@@ -49,7 +49,7 @@ class ActionsTree(QTreeView):
         model = self.model()
         item = model.itemFromIndex(index)
         text = item.text()
-        LOG.info(f"tree: clicked on {text}")
+        LOG.debug(f"tree: clicked on {text}")
         self.jobname_selected.emit(text)
 
     @Slot(QModelIndex)

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/Tabs/Views/PlotDataView.py

@@ -41,6 +41,8 @@ MAX_BINS_PER_SHELL = 20
 MIN_BINS_PER_SHELL = 1
 MAX_BINS_PER_PLOT = 180
 
+WEIGHTS_MULTIPLIER = 100
+
 
 def qvector_binning_from_dict(
     qvector_params: dict[str, Any],
@@ -384,9 +386,13 @@ def vector_q_statistics_datasets(
             for shell_index in valid_shells
         ):
             vec_weights = [dat[:] for dat in q_data("weights")]
-            unique_vectors = np.array([len(dat) for dat in q_data("weights")])
-            all_vectors = np.array([sum(dat[:]) for dat in q_data("weights")])
-            available_vectors = np.vstack((all_vectors, unique_vectors)).T
+            if "n_q_vectors" in parent_dset and "n_q_found" in parent_dset:
+                used = np.array(parent_dset["n_q_vectors"])
+                found = np.array(parent_dset["n_q_found"])
+            else:
+                used = np.array([len(dat) for dat in q_data("weights")])
+                found = np.array([sum(dat[:]) for dat in q_data("weights")])
+            available_vectors = np.vstack((found, used)).T
         else:
             vec_weights = [np.ones_like(modq_shell) for modq_shell in modq_per_shell]
     elif isinstance(source, QVectorsConfigurator):
@@ -407,10 +413,12 @@ def vector_q_statistics_datasets(
         available_vectors = np.array(
             [
                 (
-                    sum(dat),
-                    len(dat),
+                    n_found,
+                    n_used,
+                )
+                for n_found, n_used in zip(
+                    q_data("n_q_found"), q_data("n_q_vectors"), strict=False
                 )
-                for dat in q_data("weights")
             ],
         )
         vec_weights = [dat[:] for dat in q_data("weights")]
@@ -434,7 +442,11 @@ def vector_q_statistics_datasets(
         linestyle=":",
         marker="o",
         data=available_vectors,
-        plot_axes={"|q|": qvals[valid_shells]},
+        plot_axes={
+            "|q|": qvals
+            if len(qvals) == len(available_vectors)
+            else qvals[valid_shells]
+        },
         axes_units={"|q|": "1/nm"},
         optional_filename=filename,
     )
@@ -446,7 +458,7 @@ def vector_q_statistics_datasets(
         data=[
             np.concatenate(
                 [
-                    int(vec_weights[shellindex][vecindex])
+                    int(vec_weights[shellindex][vecindex] * WEIGHTS_MULTIPLIER)
                     * list(always_iterable(veclen))
                     for vecindex, veclen in enumerate(
                         modq_per_shell[shellindex] - qvals[shell],

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/Tabs/Visualisers/Action.py

@@ -271,7 +271,7 @@ class Action(QWidget):
                 self._widgets_in_layout[key] = widget
                 self._widgets.append(input_widget)
                 self._trajectory_configurator = input_widget._configurator
-            LOG.info("Set up input trajectory")
+            LOG.debug("Set up input trajectory")
         for key, value in settings.items():
             if key in self._widgets_in_layout:
                 continue
@@ -310,7 +310,7 @@ class Action(QWidget):
                 )
                 if self._use_preview and has_preview:
                     input_widget.value_changed.connect(self.show_output_prediction)
-                LOG.info(f"Set up the right widget for {key}")
+                LOG.debug(f"Set up the right widget for {key}")
             # self.handlers[key] = data_handler
         self._has_been_initialised = True
         self.check_inputs()

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/Tabs/Visualisers/DataPlotter.py

@@ -169,4 +169,4 @@ class DataPlotter(QWidget):
         self._model.clear()
         for col_num in range(4, 10):
             self._selection_viewer.hideColumn(col_num)
-        LOG.info("Cleared the plot")
+        LOG.debug("Cleared the plot")

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/Src/MDANSE_GUI/Tabs/Visualisers/InstrumentInfo.py

@@ -87,6 +87,7 @@ class SimpleInstrument:
         self._q_width = 1.0
         self._axis_1 = [1, 0, 0]
         self._axis_2 = [0, 1, 0]
+        self._number_of_samples = 100000
         self._vectors_per_shell = 100
         self._force_equal_weights = False
         self._configured = False
@@ -107,6 +108,7 @@ class SimpleInstrument:
             ["_q_max", "QLineEdit", "float"],
             ["_q_step", "QLineEdit", "float"],
             ["_q_width", "QLineEdit", "float"],
+            ["_number_of_samples", "QLineEdit", "int"],
             ["_vectors_per_shell", "QLineEdit", "int"],
             ["_force_equal_weights", "QCheckBox", "bool"],
             ["_axis_1", "VectorWidget", "float"],
@@ -181,6 +183,9 @@ class SimpleInstrument:
         if "width" in qvec_generator._configuration:
             width = round(conversion_factor * float(_q_width), 6)
             param_dictionary["width"] = width
+        if "n_samples" in qvec_generator._configuration:
+            num_samples = int(self._number_of_samples)
+            param_dictionary["n_samples"] = num_samples
         if "n_vectors" in qvec_generator._configuration:
             num_vectors = int(self._vectors_per_shell)
             param_dictionary["n_vectors"] = num_vectors

mdanse_gui-2.0.1/Src/MDANSE_GUI/Widgets/GeneralWidgets.py

@@ -0,0 +1,254 @@
+#    This file is part of MDANSE_GUI.
+#
+#    MDANSE_GUI is free software: you can redistribute it and/or modify
+#    it under the terms of the GNU General Public License as published by
+#    the Free Software Foundation, either version 3 of the License, or
+#    (at your option) any later version.
+#
+#    This program is distributed in the hope that it will be useful,
+#    but WITHOUT ANY WARRANTY; without even the implied warranty of
+#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+#    GNU General Public License for more details.
+#
+#    You should have received a copy of the GNU General Public License
+#    along with this program.  If not, see <https://www.gnu.org/licenses/>.
+#
+from __future__ import annotations
+
+import copy
+from collections.abc import Iterable
+from pathlib import PurePath
+from typing import Union
+
+from qtpy.QtCore import QObject, Qt, Signal, Slot
+from qtpy.QtGui import (
+    QDoubleValidator,
+    QIntValidator,
+    QPalette,
+    QValidator,
+)
+from qtpy.QtWidgets import (
+    QCheckBox,
+    QComboBox,
+    QDialog,
+    QFileDialog,
+    QFormLayout,
+    QHBoxLayout,
+    QLabel,
+    QLineEdit,
+    QPushButton,
+    QVBoxLayout,
+    QWidget,
+)
+
+from MDANSE.MLogging import LOG
+
+# I think that a Trajectory Converter should, in general,
+# create a Wizard and not a single Dialog.
+# This way LAMMPS could give the user a chance to verify which
+# elements were in the system, instead of just failing.
+# The idea is similar to Origin and the way Origin creates
+# a lengthy wizard interface just to load data from a file.
+# The wizard should have a number of stages, which can be
+# used or left empty.
+
+# I need to have several stages of processing
+# 1. The initial Dialog is created based on settings from the Converter
+# 2. The user specifies the input files
+# 3. The converter tries to get as much information as possible from the files
+# 4. The information gathered is shown to the user,
+# with a possibility of correcting the entries.
+# 5. The corrected parameters are passed to the converter, and the job is started.
+
+
+class WhitespaceValidator(QValidator):
+    """Does not allow empty or whitespace names."""
+
+    EXCLUDED_CHARACTERS = [" ", "\n", "\t", "\\"]
+
+    def __init__(self, *args, default_name: str = "DEFAULT", **kwargs):
+        super().__init__(*args, **kwargs)
+        self.default_name = default_name
+
+    def validate(self, input_string: str, position: int):
+        state = (
+            QValidator.State.Invalid
+            if not input_string
+            or any(char in input_string for char in self.EXCLUDED_CHARACTERS)
+            else QValidator.State.Acceptable
+        )
+        return state, input_string, position
+
+    def fixup(self, invalid_string: str):
+        invalid_string = self.default_name
+        return super().fixup(invalid_string)
+
+
+# the following code was useful at first - but could it be replaced by
+# the widgets and dialogs above?
+# The InputVariable/InputDialog combo seems to be offering a subset
+# of what InputFactory and GeneralInput can do.
+
+
+class InputVariable(QObject):
+    """A general-purpose input field, used by the InputDialog."""
+
+    def __init__(self, *args, input_dict: dict | None = None, **kwargs):
+        super().__init__(*args, **kwargs)
+
+        self.label = "Variable"
+        self.keyval = "var1"
+        self.format = float
+        self.value = 0.0
+        self.helper_dialog = None
+        self.tooltip = ""
+        self.invalid_tooltip = ""
+        self.placeholder = ""
+        for key, item in input_dict.items():
+            self.__setattr__(str(key), item)
+
+        if isinstance(self.value, list):
+            self.widget = QComboBox
+        else:
+            self.widget = QLineEdit
+
+        self.input_widget = None
+
+    def returnValue(self) -> float | int | str:
+        """
+        Returns
+        -------
+        Union[float, int, str]
+            The results from the input widget.
+        """
+        if isinstance(self.input_widget, QComboBox):
+            text = self.input_widget.currentText()
+        else:
+            text = self.input_widget.text()
+        try:
+            result = self.format(text)
+        except ValueError:
+            result = text
+        return result
+
+    def inputValid(self) -> bool:
+        """Should be overridden to allow for more complex input
+        validation checks.
+
+        Returns
+        -------
+        bool
+            True if the input is valid.
+        """
+        return True
+
+    def setValidState(self):
+        """The input widget is return to its valid state."""
+        if not self.input_widget or isinstance(self.input_widget, QComboBox):
+            return
+
+        self.input_widget.setToolTip(self.tooltip)
+        self.input_widget.setPalette(QPalette())
+
+    def setInvalidState(self):
+        """Puts the input widget into an invalid state. The widget
+        background is changed."""
+        if not self.input_widget or isinstance(self.input_widget, QComboBox):
+            return
+
+        self.input_widget.setToolTip(self.invalid_tooltip)
+        pallette = QPalette()
+        pallette.setColor(QPalette.Base, Qt.GlobalColor.red)
+        self.input_widget.setPalette(pallette)
+
+
+class InputDialog(QDialog):
+    """A simple dialog designed to contain a number of input fields.
+    It is used by the UnitsEditor and ElementsDatabaseEditor.
+    """
+
+    got_values = Signal(dict)
+
+    def __init__(
+        self, *args, fields: Iterable[InputVariable] = (), title: str = "", **kwargs
+    ):
+        super().__init__(*args, **kwargs)
+
+        self.setModal(True)
+        self.setWindowTitle(title)
+
+        self.fields = fields  #  we need to store it for later
+        layout = QVBoxLayout(self)
+        self.setLayout(layout)
+        # now some basic elements
+        var_base = QWidget(self)
+        var_layout = QFormLayout(var_base)
+        var_base.setLayout(var_layout)
+        button_base = QWidget(self)
+        button_layout = QHBoxLayout(button_base)
+        button_base.setLayout(button_layout)
+        layout.addWidget(var_base)
+        layout.addWidget(button_base)
+        # the most important part: handling the variables
+        for var in fields:
+            label = var.label
+            format = var.format
+            value = var.value
+            widget = var.widget
+            _helper_dialog = var.helper_dialog
+            placeholder = var.placeholder
+            # set up widgets
+            temp_base = QWidget(var_base)
+            temp_layout = QHBoxLayout(temp_base)
+            temp_base.setLayout(temp_layout)
+            widget_instance = widget(var_base)
+            if isinstance(value, list):
+                widget_instance.addItems(value)
+            else:
+                if format is int:
+                    validator = QIntValidator(temp_base)
+                elif format is float:
+                    validator = QDoubleValidator(temp_base)
+                elif hasattr(var, "default_text"):
+                    validator = WhitespaceValidator(
+                        temp_base, default_name=var.default_text
+                    )
+                else:
+                    validator = None
+                widget_instance.setText(str(value))
+                widget_instance.setPlaceholderText(str(placeholder))
+                if validator is not None:
+                    widget_instance.setValidator(validator)
+                widget_instance.textChanged.connect(self.check_values)
+            temp_layout.addWidget(widget_instance)
+            var.input_widget = widget_instance
+            var_layout.addRow(label, temp_base)
+        # optinally we can add other buttons here...
+        #
+        # final button, always there
+        self.button = QPushButton("Accept!", self)
+        self.button.clicked.connect(self.accept)
+        self.accepted.connect(self.return_values)
+        button_layout.addWidget(self.button)
+        self.check_values()
+
+    @Slot()
+    def return_values(self):
+        """Emits the results from the input widgets."""
+        result = {}
+        for var in self.fields:
+            result[var.keyval] = var.returnValue()
+        self.got_values.emit(result)
+
+    def check_values(self):
+        """Checks if the values in the input widget are valid. If not
+        the Accept! button is deactivated and the widget may change
+        color to alert the user.
+        """
+        for var in self.fields:
+            if not var.inputValid():
+                self.button.setEnabled(False)
+                var.setInvalidState()
+                return
+            var.setValidState()
+        self.button.setEnabled(True)

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1/Src/MDANSE_GUI.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MDANSE_GUI
-Version: 2.0.0
+Version: 2.0.1
 Summary: MDANSE GUI package - the graphical interface for MDANSE
 Maintainer-email: Maciej Bartkowiak <maciej.bartkowiak@stfc.ac.uk>, "Chi Y. Cheng" <chi.cheng@stfc.ac.uk>, Jacob Wilkins <jacob.wilkins@stfc.ac.uk>
 License: GNU GENERAL PUBLIC LICENSE
@@ -724,19 +724,6 @@ Molecular Dynamics Analysis for Neutron Scattering Experiments (MDANSE) software
 
 The GUI depends on the [MDANSE package](https://pypi.org/project/MDANSE).
 
-## Version information
-
-This is the first release of MDANSE_GUI 2.0.0.
-
-> [!NOTE]
-> Considering the large number of different MD engines and analysis types,
-> it is still possible that some conversion or analysis runs will not
-> produce the expected results. Please report any problems
-> you experience while using MDANSE by adding them to the
-> [GitHub issue tracker](https://github.com/ISISNeutronMuon/MDANSE/issues).
-> You can also send a message to MDANSE-help@stfc.ac.uk to get in touch
-> with MDANSE developers.
-
 ## Quick start: installation
 
 We recommend that you install MDANSE in a Python virtual environment.

{mdanse_gui-2.0.0 → mdanse_gui-2.0.1}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "MDANSE_GUI"
-version = "2.0.0"
+version = "2.0.1"
 description = 'MDANSE GUI package - the graphical interface for MDANSE'
 readme = "README.md"
 requires-python = ">=3.10"