changed FFHS integration; wrapping phase values; small stuff;

nmreval/data/nmr.py

@@ -8,7 +8,7 @@ from .signals import Signal
 
 class FID(Signal):
     """
-    Extensions if :class:`Signal` for NMR timesignals
+    Extensions of :class:`Signal` for NMR timesignals
     """
     def __init__(self, x, y, **kwargs):
         super().__init__(x, y, **kwargs)

nmreval/data/points.py

@@ -117,8 +117,6 @@ class Points:
         Args:
             value: array of the same length as full or masked y
 
-        Returns:
-
         """
         value = np.asarray(value, dtype=self._y.dtype)
         if value.shape == self._y.shape:
@@ -169,8 +167,6 @@ class Points:
         Args:
             opts:
 
-        Returns:
-
         """
         self.meta.update(opts)
 
@@ -278,7 +274,7 @@ class Points:
                avg_range: Tuple[int, int] = (0, 0), avg_mode: str = 'mean',
                pts: Optional[list] = None) -> List[tuple]:
         """
-        Return (x, y) values at specific positions.
+        Return (x, y) values at specified positions.
 
         Args:
             idx (list, optional) :  List of indexes to evaluate.

nmreval/distributions/intermolecular.py

@@ -26,7 +26,8 @@ class FFHS(Distribution):
     @staticmethod
     def specdens(omega, tau0, *args):
         def integrand(u, o, tau0):
-            return FFHS.distribution(u, tau0) * u / (1+o**2 * u**2)
+            return u**4 * tau0 / (81 + 9*u**2 - 2*u**4 + u**6) / (u**4 + (o*tau0)**2)
+            # return FFHS.distribution(u, tau0) * u / (1+o**2 * u**2)
 
         ret_val = np.array([quad(integrand, 0, np.infty, args=(o, tau0), epsabs=1e-12, epsrel=1e-12)[0] for o in omega])
 

nmreval/distributions/loggaussian.py

@@ -35,7 +35,7 @@ class LogGaussian(Distribution):
         integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_t, _tau)]
 
         with np.errstate(divide='ignore'):
-            res = np.array(pool.map(_integrate_process_3, integration_ranges))
+            res = np.array(pool.map(_integrate_process_time, integration_ranges))
         ret_val = res.reshape((_t.shape[0], _tau.shape[0]))
 
         return ret_val.squeeze()
@@ -49,8 +49,8 @@ class LogGaussian(Distribution):
         integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_omega, _tau)]
 
         with np.errstate(divide='ignore'):
-            res_real = np.array(pool.map(_integrate_process_1, integration_ranges))
+            res_real = np.array(pool.map(_integrate_process_imag, integration_ranges))
-            res_imag = np.array(pool.map(_integrate_process_2, integration_ranges))
+            res_imag = np.array(pool.map(_integrate_process_real, integration_ranges))
         ret_val = (res_real+1j*res_imag).reshape((_omega.shape[0], _tau.shape[0]))
 
         return ret_val.squeeze()
@@ -64,7 +64,7 @@ class LogGaussian(Distribution):
         integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_omega, _tau)]
 
         with np.errstate(divide='ignore'):
-            res = np.array(pool.map(_integrate_process_1, integration_ranges))
+            res = np.array(pool.map(_integrate_process_imag, integration_ranges))
         ret_val = res.reshape((_omega.shape[0], _tau.shape[0]))
 
         ret_val /= _omega[:, None]
@@ -75,15 +75,15 @@ class LogGaussian(Distribution):
         return args[0]*np.exp(args[1]**2 / 2)
 
 
-def _integrate_process_1(args):
+def _integrate_process_imag(args):
     omega_i, tau_j, sigma = args
-    area, _ = quad(_integrand_freq_imag_high, 0, 50, args=(omega_i, tau_j, sigma))
+    area = quad(_integrand_freq_imag_high, 0, 50, args=(omega_i, tau_j, sigma))[0]
     area += quad(_integrand_freq_imag_low, -50, 0, args=(omega_i, tau_j, sigma))[0]
 
     return area
 
 
-def _integrate_process_2(args):
+def _integrate_process_real(args):
     omega_i, tau_j, sigma = args
     area = quad(_integrand_freq_real_high, 0, 50, args=(omega_i, tau_j, sigma))[0]
     area += quad(_integrand_freq_real_low, -50, 0, args=(omega_i, tau_j, sigma))[0]
@@ -91,7 +91,7 @@ def _integrate_process_2(args):
     return area
 
 
-def _integrate_process_3(args):
+def _integrate_process_time(args):
     omega_i, tau_j, sigma = args
     return quad(_integrand_time, -50, 50, args=(omega_i, tau_j, sigma))[0]
 

nmreval/dsc/calibration.py

@@ -26,7 +26,7 @@ def evaluate(sample, empty, reference, ref_points=Cyclohexane, show_cooling=Fals
     if show_cooling:
         fig, ax = plt.subplots()
         print('\n')
-        for k, v in sample.heating.items():
+        for k, v in sample.cooling.items():
             print('Plot run {} with cooling rate {} K/min'.format(k, v))
             c = sample.flow_data(v, mode='c')
             ax.plot(c[0], c[1], label=str(v)+' K/min')

nmreval/gui_qt/_py/editsignalwidget.py

@@ -2,9 +2,10 @@
 
 # Form implementation generated from reading ui file 'resources/_ui/editsignalwidget.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.4
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -73,6 +74,7 @@ class Ui_Form(object):
         self.ph1slider = QtWidgets.QDoubleSpinBox(self.groupBox_2)
         self.ph1slider.setMinimum(-360.0)
         self.ph1slider.setMaximum(360.0)
+        self.ph1slider.setWrapping(True)
         self.ph1slider.setObjectName("ph1slider")
         self.gridLayout_4.addWidget(self.ph1slider, 5, 1, 1, 1)
         self.label_6 = QtWidgets.QLabel(self.groupBox_2)
@@ -101,6 +103,7 @@ class Ui_Form(object):
         self.ph0slider.setSizePolicy(sizePolicy)
         self.ph0slider.setMinimum(-180.0)
         self.ph0slider.setMaximum(180.0)
+        self.ph0slider.setWrapping(True)
         self.ph0slider.setObjectName("ph0slider")
         self.gridLayout_4.addWidget(self.ph0slider, 2, 1, 1, 1)
         self.label_8 = QtWidgets.QLabel(self.groupBox_2)

nmreval/gui_qt/_py/hdftree.py

@@ -2,9 +2,10 @@
 
 # Form implementation generated from reading ui file 'resources/_ui/hdftree.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.4
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -14,25 +15,37 @@ class Ui_Hdf_Dialog(object):
     def setupUi(self, Hdf_Dialog):
         Hdf_Dialog.setObjectName("Hdf_Dialog")
         Hdf_Dialog.resize(460, 772)
-        self.verticalLayout = QtWidgets.QVBoxLayout(Hdf_Dialog)
+        self.verticalLayout_2 = QtWidgets.QVBoxLayout(Hdf_Dialog)
-        self.verticalLayout.setContentsMargins(4, 4, 4, 4)
+        self.verticalLayout_2.setObjectName("verticalLayout_2")
-        self.verticalLayout.setSpacing(3)
+        self.label_3 = QtWidgets.QLabel(Hdf_Dialog)
+        self.label_3.setTextFormat(QtCore.Qt.RichText)
+        self.label_3.setObjectName("label_3")
+        self.verticalLayout_2.addWidget(self.label_3)
+        self.splitter = QtWidgets.QSplitter(Hdf_Dialog)
+        self.splitter.setOrientation(QtCore.Qt.Vertical)
+        self.splitter.setChildrenCollapsible(False)
+        self.splitter.setObjectName("splitter")
+        self.horizontalLayoutWidget = QtWidgets.QWidget(self.splitter)
+        self.horizontalLayoutWidget.setObjectName("horizontalLayoutWidget")
+        self.verticalLayout = QtWidgets.QVBoxLayout(self.horizontalLayoutWidget)
+        self.verticalLayout.setContentsMargins(0, 0, 0, 0)
+        self.verticalLayout.setSpacing(0)
         self.verticalLayout.setObjectName("verticalLayout")
         self.verticalLayout_3 = QtWidgets.QVBoxLayout()
         self.verticalLayout_3.setObjectName("verticalLayout_3")
         self.verticalLayout.addLayout(self.verticalLayout_3)
-        self.widget = QtWidgets.QWidget(Hdf_Dialog)
+        self.widget = QtWidgets.QWidget(self.horizontalLayoutWidget)
         self.widget.setObjectName("widget")
         self.gridLayout = QtWidgets.QGridLayout(self.widget)
         self.gridLayout.setContentsMargins(0, 0, 0, 0)
         self.gridLayout.setSpacing(2)
         self.gridLayout.setObjectName("gridLayout")
-        self.comboBox_2 = QtWidgets.QComboBox(self.widget)
-        self.comboBox_2.setObjectName("comboBox_2")
-        self.gridLayout.addWidget(self.comboBox_2, 1, 1, 1, 1)
         self.label = QtWidgets.QLabel(self.widget)
         self.label.setObjectName("label")
         self.gridLayout.addWidget(self.label, 0, 0, 1, 1)
+        self.comboBox_2 = QtWidgets.QComboBox(self.widget)
+        self.comboBox_2.setObjectName("comboBox_2")
+        self.gridLayout.addWidget(self.comboBox_2, 1, 1, 1, 1)
         self.label_2 = QtWidgets.QLabel(self.widget)
         self.label_2.setObjectName("label_2")
         self.gridLayout.addWidget(self.label_2, 1, 0, 1, 1)
@@ -40,13 +53,18 @@ class Ui_Hdf_Dialog(object):
         self.comboBox.setObjectName("comboBox")
         self.gridLayout.addWidget(self.comboBox, 0, 1, 1, 1)
         self.verticalLayout.addWidget(self.widget)
-        self.widget_2 = ExpandableWidget(Hdf_Dialog)
+        self.widget_2 = ExpandableWidget(self.splitter)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.MinimumExpanding)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.widget_2.sizePolicy().hasHeightForWidth())
+        self.widget_2.setSizePolicy(sizePolicy)
         self.widget_2.setObjectName("widget_2")
-        self.verticalLayout.addWidget(self.widget_2)
+        self.verticalLayout_2.addWidget(self.splitter)
         self.buttonBox = QtWidgets.QDialogButtonBox(Hdf_Dialog)
         self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
         self.buttonBox.setObjectName("buttonBox")
-        self.verticalLayout.addWidget(self.buttonBox)
+        self.verticalLayout_2.addWidget(self.buttonBox)
 
         self.retranslateUi(Hdf_Dialog)
         self.buttonBox.rejected.connect(Hdf_Dialog.close)
@@ -56,6 +74,7 @@ class Ui_Hdf_Dialog(object):
     def retranslateUi(self, Hdf_Dialog):
         _translate = QtCore.QCoreApplication.translate
         Hdf_Dialog.setWindowTitle(_translate("Hdf_Dialog", "View HDF file"))
+        self.label_3.setText(_translate("Hdf_Dialog", "<html><head/><body><p><span style=\" color:#000000;\">Colors: </span><span style=\" color:#1f77b4;\">Time signals and spectra</span><span style=\" color:#000000;\">, </span><span style=\" color:#ff7f0e;\">accumulations</span></p></body></html>"))
         self.label.setText(_translate("Hdf_Dialog", "Label"))
         self.label_2.setText(_translate("Hdf_Dialog", "Group"))
 from ..lib.expandablewidget import ExpandableWidget

nmreval/gui_qt/_py/phase_corr_dialog.py

@@ -2,9 +2,10 @@
 
 # Form implementation generated from reading ui file 'resources/_ui/phase_corr_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.4
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -46,6 +47,7 @@ class Ui_SignalEdit(object):
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.ph0slider.sizePolicy().hasHeightForWidth())
         self.ph0slider.setSizePolicy(sizePolicy)
+        self.ph0slider.setWrapping(True)
         self.ph0slider.setMinimum(-180.0)
         self.ph0slider.setMaximum(180.0)
         self.ph0slider.setObjectName("ph0slider")
@@ -61,6 +63,7 @@ class Ui_SignalEdit(object):
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.ph1slider.sizePolicy().hasHeightForWidth())
         self.ph1slider.setSizePolicy(sizePolicy)
+        self.ph1slider.setWrapping(True)
         self.ph1slider.setMinimum(-360.0)
         self.ph1slider.setMaximum(360.0)
         self.ph1slider.setObjectName("ph1slider")

nmreval/gui_qt/_py/valueeditor.py

@@ -2,9 +2,10 @@
 
 # Form implementation generated from reading ui file 'resources/_ui/valueeditor.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.4
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -47,30 +48,47 @@ class Ui_MaskDialog(object):
         spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
         self.horizontalLayout.addItem(spacerItem)
         self.verticalLayout.addLayout(self.horizontalLayout)
-        self.gridLayout = QtWidgets.QGridLayout()
+        self.line = QtWidgets.QFrame(MaskDialog)
-        self.gridLayout.setContentsMargins(-1, 0, -1, -1)
+        self.line.setFrameShadow(QtWidgets.QFrame.Raised)
-        self.gridLayout.setSpacing(3)
+        self.line.setLineWidth(3)
-        self.gridLayout.setObjectName("gridLayout")
+        self.line.setFrameShape(QtWidgets.QFrame.HLine)
+        self.line.setObjectName("line")
+        self.verticalLayout.addWidget(self.line)
+        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
+        self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1)
+        self.horizontalLayout_2.setSpacing(3)
+        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
         self.add_button = QtWidgets.QPushButton(MaskDialog)
         icon = QtGui.QIcon.fromTheme("list-add")
         self.add_button.setIcon(icon)
         self.add_button.setObjectName("add_button")
-        self.gridLayout.addWidget(self.add_button, 0, 0, 1, 2)
+        self.horizontalLayout_2.addWidget(self.add_button)
         self.delete_button = QtWidgets.QPushButton(MaskDialog)
         icon = QtGui.QIcon.fromTheme("list-remove")
         self.delete_button.setIcon(icon)
         self.delete_button.setObjectName("delete_button")
-        self.gridLayout.addWidget(self.delete_button, 0, 2, 1, 2)
+        self.horizontalLayout_2.addWidget(self.delete_button)
         self.split_button = QtWidgets.QPushButton(MaskDialog)
         self.split_button.setObjectName("split_button")
-        self.gridLayout.addWidget(self.split_button, 0, 4, 1, 2)
+        self.horizontalLayout_2.addWidget(self.split_button)
+        self.verticalLayout.addLayout(self.horizontalLayout_2)
+        self.line_2 = QtWidgets.QFrame(MaskDialog)
+        self.line_2.setLineWidth(3)
+        self.line_2.setFrameShape(QtWidgets.QFrame.HLine)
+        self.line_2.setFrameShadow(QtWidgets.QFrame.Sunken)
+        self.line_2.setObjectName("line_2")
+        self.verticalLayout.addWidget(self.line_2)
+        self.horizontalLayout_3 = QtWidgets.QHBoxLayout()
+        self.horizontalLayout_3.setContentsMargins(-1, 0, -1, -1)
+        self.horizontalLayout_3.setSpacing(3)
+        self.horizontalLayout_3.setObjectName("horizontalLayout_3")
         self.mask_button = QtWidgets.QPushButton(MaskDialog)
         self.mask_button.setObjectName("mask_button")
-        self.gridLayout.addWidget(self.mask_button, 1, 0, 1, 3)
+        self.horizontalLayout_3.addWidget(self.mask_button)
         self.unmaskbutton = QtWidgets.QPushButton(MaskDialog)
         self.unmaskbutton.setObjectName("unmaskbutton")
-        self.gridLayout.addWidget(self.unmaskbutton, 1, 3, 1, 3)
+        self.horizontalLayout_3.addWidget(self.unmaskbutton)
-        self.verticalLayout.addLayout(self.gridLayout)
+        self.verticalLayout.addLayout(self.horizontalLayout_3)
         self.label.setBuddy(self.spinBox)
 
         self.retranslateUi(MaskDialog)

nmreval/gui_qt/data/shift_graphs.py

@@ -7,7 +7,7 @@ from ...lib.colors import Tab10
 from ..Qt import QtGui, QtCore, QtWidgets
 from .._py.shift_scale_dialog import Ui_shift_dialog
 from ..lib.pg_objects import PlotItem
-from ..lib.utils import SciSpinBox
+from ..lib.spinboxes import SciSpinBox
 
 
 class QShift(QtWidgets.QDialog, Ui_shift_dialog):

nmreval/gui_qt/data/signaledit/phase_dialog.py

@@ -1,8 +1,9 @@
 import numpy as np
-import pyqtgraph as pg
+from pyqtgraph import mkPen
 from numpy import inf, linspace
 from numpy.fft import fft, fftfreq, fftshift
 
+from ...lib.pg_objects import PlotItem, LogInfiniteLine
 from ....lib.importer import find_models
 from ....math import apodization as apodization
 from ....utils.text import convert
@@ -24,10 +25,19 @@ class QPreviewDialogs(QtWidgets.QDialog):
 
         self.mode = ''
 
+    def setRange(self, xlim: list, ylim: list, logmode: list[bool]):
+        self.graphicsView.getPlotItem().setLogMode(x=logmode[0], y=logmode[1])
+        if logmode[0]:
+            xlim = [np.log10(x) for x in xlim]
+        if logmode[1]:
+            ylim = [np.log10(y) for y in ylim]
+
+        self.graphicsView.setRange(xRange=xlim, yRange=ylim, padding=0, disableAutoRange=True)
+
     def add_data(self, x, y):
         self.data.append((x, y))
-        real_plt = pg.PlotDataItem(x=x, y=y.real, pen=pg.mkColor('b'))
+        real_plt = PlotItem(x=x, y=y.real, pen=mkPen('b'))
-        imag_plt = pg.PlotDataItem(x=x, y=y.imag, pen=pg.mkColor('r'))
+        imag_plt = PlotItem(x=x, y=y.imag, pen=mkPen('r'))
         self.graphs.append((real_plt, imag_plt))
         self.graphicsView.addItem(real_plt)
         self.graphicsView.addItem(imag_plt)
@@ -70,7 +80,7 @@ class QPhasedialog(QPreviewDialogs, Ui_SignalEdit):
 
         self.mode = 'ph'
 
-        self.pvt_line = pg.InfiniteLine(pos=0, movable=True)
+        self.pvt_line = LogInfiniteLine(pos=0, movable=True)
         self.graphicsView.addItem(self.pvt_line)
         self.pvt_line.sigPositionChanged.connect(self.move_line)
 
@@ -109,7 +119,7 @@ class QApodDialog(QPreviewDialogs, Ui_ApodEdit):
             self.apodcombobox.addItem(ap().name)
         self.apodcombobox.blockSignals(False)
 
-        self.apod_graph = pg.PlotDataItem(x=[], y=[])
+        self.apod_graph = PlotItem(x=[], y=[])
         self.graphicsView.addItem(self.apod_graph)
 
         self.mode = 'ap'
@@ -117,14 +127,14 @@ class QApodDialog(QPreviewDialogs, Ui_ApodEdit):
         self.change_apodization(0)
 
     def add_data(self, x, y):
-        real_plt = pg.PlotDataItem(x=x, y=y.real, pen=pg.mkPen('b'))
+        real_plt = PlotItem(x=x, y=y.real, pen=mkPen('b'))
-        # imag_plt = pg.PlotDataItem(x=x, y=y.imag, pen=pg.mkPen('r'))
+        # imag_plt = (x=x, y=y.imag, pen=pg.mkPen('r'))
         self.graphicsView.addItem(real_plt)
         # self.graphicsView.addItem(imag_plt)
 
         y_fft = fftshift(fft(y))
         x_fft = fftshift(fftfreq(len(x), d=x[1]-x[0]))
-        real_plt_fft = pg.PlotDataItem(x=x_fft, y=y_fft.real, pen=pg.mkPen('b'))
+        real_plt_fft = PlotItem(x=x_fft, y=y_fft.real, pen=mkPen('b'))
         # imag_plt_fft = pg.PlotDataItem(x=x_fft, y=y_fft.imag, pen=pg.mkPen('b'))
         self.graphicsView_2.addItem(real_plt_fft)
         # self.graphicsView_2.addItem(imag_plt_fft)

nmreval/gui_qt/io/hdfreader.py

@@ -61,10 +61,10 @@ class QHdfViewer(QtWidgets.QDialog, Ui_Hdf_Dialog):
                 label_item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsUserCheckable | QtCore.Qt.ItemIsSelectable)
                 label_item.setCheckState(0, QtCore.Qt.Unchecked)
                 if child.type == 'signal':
-                    label_item.setBackground(0, QtGui.QBrush(QtGui.QColor('cyan')))
+                    label_item.setBackground(0, QtGui.QBrush(QtGui.QColor(31, 119, 180)))
                     label_item.setCheckState(1, QtCore.Qt.Unchecked)
                 elif child.type == 'points':
-                    label_item.setBackground(0, QtGui.QBrush(QtGui.QColor('red')))
+                    label_item.setBackground(0, QtGui.QBrush(QtGui.QColor(255, 127, 14)))
                 item.addChild(label_item)
                 self._populate_tree(child, label_item)
 

nmreval/gui_qt/lib/namespace.py

@@ -137,6 +137,7 @@ class Namespace:
 
 class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
     selected = QtCore.pyqtSignal(str)
+    sendKey = QtCore.pyqtSignal(str)
 
     def __init__(self, parent=None):
         super().__init__(parent=parent)
@@ -186,7 +187,9 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
             value_item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsEnabled)
 
             key_item.setData(QtCore.Qt.UserRole, alias)
+            key_item.setData(QtCore.Qt.UserRole+1, entry)
             value_item.setData(QtCore.Qt.UserRole, alias)
+            value_item.setData(QtCore.Qt.UserRole+1, entry)
 
             row = self.namespace_table.rowCount()
             self.namespace_table.setRowCount(row+1)
@@ -209,3 +212,4 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
     @QtCore.pyqtSlot(QtWidgets.QTableWidgetItem, name='on_namespace_table_itemDoubleClicked')
     def item_selected(self, item: QtWidgets.QTableWidgetItem):
         self.selected.emit(item.data(QtCore.Qt.UserRole))
+        self.sendKey.emit(item.data(QtCore.Qt.UserRole+1))

nmreval/gui_qt/lib/spinboxes.py

@@ -0,0 +1,45 @@
+from math import inf
+
+from ..Qt import QtWidgets, QtGui
+
+
+class SciSpinBox(QtWidgets.QDoubleSpinBox):
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+
+        self.validator = QtGui.QDoubleValidator(self)
+
+        self.setMinimum(-inf)
+        self.setMaximum(inf)
+        self.setDecimals(1000)
+        self.precision = 0.001
+
+        self._prev_value = float(self.lineEdit().text())
+
+    def valueFromText(self, text: str) -> float:
+        try:
+            self._prev_value = float(self.cleanText())
+        except ValueError:
+            pass
+        return self._prev_value
+
+    def textFromValue(self, value: float) -> str:
+        if value == 0:
+            return '0'
+        else:
+            return f'{value:.3e}'
+
+    def stepBy(self, step: int):
+        self._prev_value = self.value()
+
+        new_value = self._prev_value
+        if new_value != 0.0:
+            new_value *= 10**(step/19.)
+        else:
+            new_value = 0.001
+
+        self.setValue(new_value)
+        self.lineEdit().setText(f'{new_value:.3e}')
+
+    def validate(self, text, pos):
+        return self.validator.validate(text, pos)

nmreval/gui_qt/lib/utils.py

@@ -1,4 +1,3 @@
-from math import inf
 from contextlib import contextmanager
 from numpy import linspace
 from scipy.interpolate import interp1d
@@ -17,48 +16,6 @@ def busy_cursor():
         QtWidgets.QApplication.restoreOverrideCursor()
 
 
-class SciSpinBox(QtWidgets.QDoubleSpinBox):
-    def __init__(self, parent=None):
-        super().__init__(parent=parent)
-
-        self.validator = QtGui.QDoubleValidator(self)
-
-        self.setMinimum(-inf)
-        self.setMaximum(inf)
-        self.setDecimals(1000)
-        self.precision = 0.001
-
-        self._prev_value = float(self.lineEdit().text())
-
-    def valueFromText(self, text: str) -> float:
-        try:
-            self._prev_value = float(self.cleanText())
-        except ValueError:
-            pass
-        return self._prev_value
-
-    def textFromValue(self, value: float) -> str:
-        if value == 0:
-            return '0'
-        else:
-            return f'{value:.3e}'
-
-    def stepBy(self, step: int):
-        self._prev_value = self.value()
-
-        new_value = self._prev_value
-        if new_value != 0.0:
-            new_value *= 10**(step/19.)
-        else:
-            new_value = 0.001
-
-        self.setValue(new_value)
-        self.lineEdit().setText(f'{new_value:.3e}')
-
-    def validate(self, text, pos):
-        return self.validator.validate(text, pos)
-
-
 class RdBuCMap:
     # taken from Excel sheet from colorbrewer.org
     _rdbu = [

nmreval/gui_qt/main/mainwindow.py

@@ -714,6 +714,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
     @QtCore.pyqtSlot(str)
     def do_preview(self, mode):
+
         if mode == 'ap':
             dialog = QApodDialog(parent=self)
         elif mode == 'ph':
@@ -721,6 +722,8 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         else:
             raise ValueError('Unknown preview mode %s' % str(mode))
 
+        dialog.setRange(*self.current_graph_widget.ranges, self.current_graph_widget.log)
+
         for sid in self.current_graph_widget.active:
             data_mode = self.management[sid].mode
             tobeadded = False

nmreval/io/hdfreader.py

@@ -51,6 +51,13 @@ class HdfNode:
             self.children = OrderedDict()
             self.children[key] = value
 
+    def __contains__(self, key):
+        if self.children is None:
+            return False
+
+        return key in self.children
+
+
     def clear(self):
         self.name = ''
         self.type = 'group'
@@ -386,3 +393,7 @@ class HdfReader(HdfNode):
             pass
 
         return value
+
+    def get_scripts(self) -> tuple[str, str]:
+        return unicode_(self.file['scripts/experiment_script'][()]), \
+               unicode_(self.file['scripts/result_script'][()])

nmreval/math/kww.py

@@ -296,8 +296,8 @@ def _kww_sin_single(w, tau, beta):
 
     sign = np.sign(_w)
 
-    low_approx = _w < _kwwc_lim_low(beta)
+    low_approx = _w < _kwws_lim_low(beta)
-    high_approx = _w > _kwwc_lim_hig(beta)
+    high_approx = _w > _kwws_lim_hig(beta)
     mid_integration = ~(low_approx | high_approx)
 
     ret_val = np.zeros_like(_w, dtype=float)

nmreval/math/logfourier.py

@@ -79,9 +79,10 @@ def logft_sin(x, y, new_x=None):
 def logft_cmplx(x, y, new_x=None, backward: bool = False):
     n = x.size
     if new_x is None:
-        new_x = 2 * np.pi * np.logspace(-np.log10(np.max(x)), -np.log10(np.min(x)), num=n)
+        new_x = 2 * np.pi * np.geomspace(1/np.max(x), 1/np.min(x), num=n)
 
     dydx = np.diff(y) / np.diff(x)
+
     sign = 2*backward - 1
     if n < 5000:
         wt = new_x[:, None] * x[None, :]

nmreval/models/__init__.py

@@ -5,6 +5,9 @@ Fit functions (:mod:`nmreval.models`)
 
 .. currentmodule:: nmreval.models
 
+Basic functions
+^^^^^^^^^^^^^^^
+
 .. autosummary::
     :toctree: generated
     :nosignatures:
@@ -20,6 +23,14 @@ Fit functions (:mod:`nmreval.models`)
     Log
     Sine
 
+Correlation functions
+^^^^^^^^^^^^^^^^^^^^^
+
+.. autosummary::
+    :toctree: generated
+
+    Exponential
+
 """
 
 from .basic import *

nmreval/models/bds.py

@@ -88,7 +88,33 @@ class EpsInfty:
         return ret_val
 
 
-class CCwithHFW:
+class _HNWithHF:
+    name = 'HN + HF wing'
+    type = 'Dielectric Spectroscopy'
+    equation = r'\Delta\epsilon HN(\omega, \tau, \alpha, \gamma) / CD(\omega, \tau_{c}, \alpha\gamma-\delta)'
+    params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\gamma', r'\tau_{c}', '\delta']
+    bounds = [(0, None), (0, None), (0, 1), (0, 1), (0, None), (0, 1)]
+    iscomplex = True
+
+    @staticmethod
+    def func(x, deps, tau, alpha, gamma, tauc, delta, complex_mode: int = 0):
+        w = 2 * np.pi * x
+        numerator = (1 + 1j*w*tauc) ** (gamma-delta)
+        denominator = (1 + (1j*w*tau)**alpha) ** gamma
+
+        epsilon = deps * np.conjugate(numerator / denominator)
+
+        if complex_mode == 0:
+            return epsilon
+        elif complex_mode == 1:
+            return epsilon.real
+        elif complex_mode == 2:
+            return epsilon.imag
+        else:
+            raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2')
+
+
+class CCWithHF:
     name = 'CC + HF wing'
     type = 'Dielectric Spectroscopy'
     equation = r'\Delta\epsilon CC(\omega, \tau, \alpha) / CD(\omega, \tau_{c}, \beta-\delta)'
@@ -98,23 +124,10 @@ class CCwithHFW:
 
     @staticmethod
     def func(x, deps, tau, alpha, tauc, delta, complex_mode: int = 0):
-        w = 2*np.pi*x
+        return _HNWithHF.func(x, deps, tau, alpha, 1, tauc, delta, complex_mode=complex_mode)
-        numerator = (1 + 1j*w*tauc)**(alpha-delta)
-        denominator = 1 + (1j*w*tau)**alpha
-
-        epsilon = deps * np.conjugate(numerator / denominator)
-
-        if complex_mode == 0:
-            return epsilon
-        elif complex_mode == 1:
-            return epsilon.real
-        elif complex_mode == 2:
-            return epsilon.imag
-        else:
-            raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2')
 
 
-class CDwithHFW:
+class CDWithHF:
     name = 'CD + HF wing'
     type = 'Dielectric Spectroscopy'
     equation = r'\Delta\epsilon CD(\omega, \tau, \gamma) / CD(\omega, \tau_{c}, \gamma-\delta)'
@@ -124,20 +137,7 @@ class CDwithHFW:
 
     @staticmethod
     def func(x, deps, tau, gamma, tauc, delta, complex_mode: int = 0):
-        w = 2*np.pi*x
+        return _HNWithHF.func(x, deps, tau, 1, gamma, tauc, delta, complex_mode=complex_mode)
-        numerator = (1 + 1j*w*tauc)**(gamma-delta)
-        denominator = (1 + 1j*w*tau)**gamma
-
-        epsilon = deps * np.conjugate(numerator / denominator)
-
-        if complex_mode == 0:
-            return epsilon
-        elif complex_mode == 1:
-            return epsilon.real
-        elif complex_mode == 2:
-            return epsilon.imag
-        else:
-            raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2')
 
 
 class PowerLawBDS:
@@ -232,3 +232,52 @@ class DerivativeColeDavidson:
         denom = (1 + omtau**2)**((1+g)/2.)
 
         return eps * np.pi * numer / denom / 2.
+
+
+class _DerivativeHNWithHF:
+    name = 'Derivative (HN + HF wing)'
+    type = 'Dielectric Spectroscopy'
+    params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\gamma', r'\tau_{c}', r'\delta']
+    bounds = [(0, None), (0, None), (0, 1), (0, 1), (0, None), (0, 1)]
+
+    @staticmethod
+    def func(x, deps, tau, alpha, gamma, tauc, delta):
+        w = 2*np.pi*x
+
+        a_pi2 = alpha*np.pi/2
+        w_lamb = (w*tau)**alpha
+        w_mu = w*tauc
+
+        ag_d = alpha*gamma - delta
+
+        phi = np.sin(a_pi2) * w_lamb / (1+np.cos(a_pi2) * w_lamb)
+        chi = ag_d*np.arctan(w_mu) - gamma*np.arctan(phi)
+        m_squared = 1 + w_mu**2
+        l_squared = 1 + 2*np.cos(a_pi2)*w_lamb + w_lamb**2
+
+        term1 = (ag_d * w_mu**2 / m_squared - alpha*gamma * w_lamb * (w_lamb + np.cos(a_pi2)) / l_squared) * np.cos(chi)
+        term2 = (ag_d * w_mu / m_squared - alpha*gamma*np.sin(a_pi2) * w_lamb / l_squared) * np.sin(chi)
+
+        return deps * (term2 - term1) * m_squared**(ag_d/2) / l_squared**(gamma/2)
+
+
+class DerivativeCCWithHF:
+    name = 'Derivative (CC + HF wing)'
+    type = 'Dielectric Spectroscopy'
+    params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\tau_{c}', r'\delta']
+    bounds = [(0, None), (0, None), (0, 1), (0, None), (0, 1)]
+
+    @staticmethod
+    def func(x, deps, tau, alpha, tauc, delta):
+        return _DerivativeHNWithHF.func(x, deps, tau, alpha, 1, tauc, delta)
+
+
+class DerivativeCDWithHF:
+    name = 'Derivative (CD + HF wing)'
+    type = 'Dielectric Spectroscopy'
+    params = [r'\Delta\epsilon', r'\tau', r'\gamma', r'\tau_{c}', r'\delta']
+    bounds = [(0, None), (0, None), (0, 1), (0, None), (0, 1)]
+
+    @staticmethod
+    def func(x, deps, tau, gamma, tauc, delta):
+        return _DerivativeHNWithHF.func(x, deps, tau, 1, gamma, tauc, delta)

nmreval/models/correlationfuncs.py

@@ -1,3 +1,11 @@
+"""
+*********************
+Correlation functions
+*********************
+
+Decay functions (KWW, ML,...)
+"""
+
 import numpy as np
 from scipy.special import gammaincc
 
@@ -5,6 +13,9 @@ from ..math.mittagleffler import mlf
 
 
 class Exponential:
+    """
+    Stretched exponential function
+    """
     type = 'Correlation function'
     name = 'Stretched Exponential'
     equation = r'C*exp(-(x/\tau)^{\beta})'
@@ -12,6 +23,18 @@ class Exponential:
 
     @staticmethod
     def func(x, c, x0, beta):
+        r"""
+        Stretched exponential function
+
+        .. math::
+            x = c\exp(-x/x_0)
+
+        Args:
+            x (array-like): Input values
+            c (float): Amplitude
+            x0 (float):
+            beta (float): Stretching parameter
+        """
         return c*np.exp(-(x/x0)**beta)
 
 

nmreval/models/fieldcycling.py

@@ -49,7 +49,7 @@ class ColeColeFC(_AbstractFC):
     relax = Relaxation(distribution=ColeCole)
 
 
-class ColeDavidsionFC(_AbstractFC):
+class ColeDavidsonFC(_AbstractFC):
     name = 'Cole-Davidson'
     params = _AbstractFC.params + [r'\gamma']
     bounds = _AbstractFC.bounds + [(0, 1)]

requirements.txt

@@ -4,5 +4,5 @@ scipy
 pyqtgraph
 bsddb3
 h5py
-PyQt5
+pyqt
 

resources/_ui/editsignalwidget.ui

@@ -176,6 +176,9 @@
       </property>
       <item row="5" column="1">
        <widget class="QDoubleSpinBox" name="ph1slider">
+        <property name="wrapping">
+         <bool>true</bool>
+        </property>
         <property name="minimum">
          <double>-360.000000000000000</double>
         </property>
@@ -229,6 +232,9 @@
           <verstretch>0</verstretch>
          </sizepolicy>
         </property>
+        <property name="wrapping">
+         <bool>true</bool>
+        </property>
         <property name="minimum">
          <double>-180.000000000000000</double>
         </property>

resources/_ui/hdftree.ui

@@ -13,21 +13,32 @@
   <property name="windowTitle">
    <string>View HDF file</string>
   </property>
+  <layout class="QVBoxLayout" name="verticalLayout_2">
+   <item>
+    <widget class="QLabel" name="label_3">
+     <property name="text">
+      <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;&lt;span style=&quot; color:#000000;&quot;&gt;Colors: &lt;/span&gt;&lt;span style=&quot; color:#1f77b4;&quot;&gt;Time signals and spectra&lt;/span&gt;&lt;span style=&quot; color:#000000;&quot;&gt;, &lt;/span&gt;&lt;span style=&quot; color:#ff7f0e;&quot;&gt;accumulations&lt;/span&gt;&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
+     </property>
+     <property name="textFormat">
+      <enum>Qt::RichText</enum>
+     </property>
+    </widget>
+   </item>
+   <item>
+    <widget class="QSplitter" name="splitter">
+     <property name="orientation">
+      <enum>Qt::Vertical</enum>
+     </property>
+     <property name="childrenCollapsible">
+      <bool>false</bool>
+     </property>
+     <widget class="QWidget" name="horizontalLayoutWidget">
       <layout class="QVBoxLayout" name="verticalLayout">
        <property name="spacing">
-    <number>3</number>
+        <number>0</number>
-   </property>
-   <property name="leftMargin">
-    <number>4</number>
-   </property>
-   <property name="topMargin">
-    <number>4</number>
-   </property>
-   <property name="rightMargin">
-    <number>4</number>
        </property>
        <property name="bottomMargin">
-    <number>4</number>
+        <number>0</number>
        </property>
        <item>
         <layout class="QVBoxLayout" name="verticalLayout_3"/>
@@ -50,9 +61,6 @@
           <property name="spacing">
            <number>2</number>
           </property>
-      <item row="1" column="1">
-       <widget class="QComboBox" name="comboBox_2"/>
-      </item>
           <item row="0" column="0">
            <widget class="QLabel" name="label">
             <property name="text">
@@ -60,6 +68,9 @@
             </property>
            </widget>
           </item>
+          <item row="1" column="1">
+           <widget class="QComboBox" name="comboBox_2"/>
+          </item>
           <item row="1" column="0">
            <widget class="QLabel" name="label_2">
             <property name="text">
@@ -73,8 +84,17 @@
          </layout>
         </widget>
        </item>
-   <item>
+      </layout>
-    <widget class="ExpandableWidget" name="widget_2" native="true"/>
+     </widget>
+     <widget class="ExpandableWidget" name="widget_2" native="true">
+      <property name="sizePolicy">
+       <sizepolicy hsizetype="Preferred" vsizetype="MinimumExpanding">
+        <horstretch>0</horstretch>
+        <verstretch>0</verstretch>
+       </sizepolicy>
+      </property>
+     </widget>
+    </widget>
    </item>
    <item>
     <widget class="QDialogButtonBox" name="buttonBox">

resources/_ui/phase_corr_dialog.ui

@@ -69,6 +69,9 @@
        <verstretch>0</verstretch>
       </sizepolicy>
      </property>
+     <property name="wrapping">
+      <bool>true</bool>
+     </property>
      <property name="minimum">
       <double>-180.000000000000000</double>
      </property>
@@ -95,6 +98,9 @@
        <verstretch>0</verstretch>
       </sizepolicy>
      </property>
+     <property name="wrapping">
+      <bool>true</bool>
+     </property>
      <property name="minimum">
       <double>-360.000000000000000</double>
      </property>

resources/_ui/valueeditor.ui

@@ -96,14 +96,27 @@
     </layout>
    </item>
    <item>
-    <layout class="QGridLayout" name="gridLayout">
+    <widget class="Line" name="line">
-     <property name="topMargin">
+     <property name="frameShadow">
-      <number>0</number>
+      <enum>QFrame::Raised</enum>
      </property>
+     <property name="lineWidth">
+      <number>3</number>
+     </property>
+     <property name="orientation">
+      <enum>Qt::Horizontal</enum>
+     </property>
+    </widget>
+   </item>
+   <item>
+    <layout class="QHBoxLayout" name="horizontalLayout_2">
      <property name="spacing">
       <number>3</number>
      </property>
-     <item row="0" column="0" colspan="2">
+     <property name="topMargin">
+      <number>0</number>
+     </property>
+     <item>
       <widget class="QPushButton" name="add_button">
        <property name="text">
         <string>Add row</string>
@@ -114,7 +127,7 @@
        </property>
       </widget>
      </item>
-     <item row="0" column="2" colspan="2">
+     <item>
       <widget class="QPushButton" name="delete_button">
        <property name="text">
         <string>Delete rows</string>
@@ -125,14 +138,34 @@
        </property>
       </widget>
      </item>
-     <item row="0" column="4" colspan="2">
+     <item>
       <widget class="QPushButton" name="split_button">
        <property name="text">
         <string>Split after selection</string>
        </property>
       </widget>
      </item>
-     <item row="1" column="0" colspan="3">
+    </layout>
+   </item>
+   <item>
+    <widget class="Line" name="line_2">
+     <property name="lineWidth">
+      <number>3</number>
+     </property>
+     <property name="orientation">
+      <enum>Qt::Horizontal</enum>
+     </property>
+    </widget>
+   </item>
+   <item>
+    <layout class="QHBoxLayout" name="horizontalLayout_3">
+     <property name="spacing">
+      <number>3</number>
+     </property>
+     <property name="topMargin">
+      <number>0</number>
+     </property>
+     <item>
       <widget class="QPushButton" name="mask_button">
        <property name="toolTip">
         <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Masked rows are shown in green&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
@@ -142,7 +175,7 @@
        </property>
       </widget>
      </item>
-     <item row="1" column="3" colspan="3">
+     <item>
       <widget class="QPushButton" name="unmaskbutton">
        <property name="text">
         <string>Show all</string>

setup.cfg

@@ -1,47 +0,0 @@
-[metadata]
-name = nmreval
-version = 0.1
-description = Evaluation of data
-long_description = file: README.md
-author = Dominik Demuth
-author_email = dominik.demuth@physik.tu-darmstadt.de
-install_requires =
-   numpy
-   scipy
-   matplotlib
-   bsddb3
-   pyqtgraph
-   pyqt
-   h5py
-keywords = nmr, physics, science
-classifiers =
-   Development Status :: 3 - Alpha
-   Intended Audience :: End Users/Desktop
-   Intended Audience :: Science/Research
-   Topic :: Scientific/Engineering :: Physics
-   Topic :: Scientific/Engineering :: Visualization
-   Programming Language :: Python :: 3
-   Programming Language :: Python :: 3.7
-   Programming Language :: Python :: 3.8
-   Programming Language :: Python :: 3.9
-   Programming Language :: Python :: 3.10
-   Programming Language :: Python :: 3 :: Only
-license = BSD 3-Clause License
-
-[options]
-include_package_data = True
-packages = find:
-scripts = bin/evaluate.py
-
-[options.packages.find]
-include =
-   nmreval*
-   resources*
-
-[options.package_data]
-* = *.txt, *.npz, *.png, *.json
-
-
-
-
-

setup.py

@@ -1,74 +1,4 @@
-"""A setuptools based setup module.
-
-See:
-https://packaging.python.org/guides/distributing-packages-using-setuptools/
-https://github.com/pypa/sampleproject
-"""
-
 # Always prefer setuptools over distutils
-from setuptools import setup, find_packages
+from setuptools import setup
-import pathlib
 
-here = pathlib.Path(__file__).parent.resolve()
+setup()
-
-# Get the long description from the README file
-long_description = (here / 'README.md').read_text(encoding='utf-8')
-
-# Arguments marked as "Required" below must be included for upload to PyPI.
-# Fields marked as "Optional" may be commented out.
-
-setup(
-    # name='nmreval',  # Required
-    # version='0.1',  # Required
-    # description='A sample Python project',  # Optional
-    # long_description=long_description,  # Optional
-    # long_description_content_type='text/markdown',  # Optional (see note above)
-    # url='https://chaos3.fkp.physik.tu-darmstadt.de/source/nmreval/', # Optional
-    # author='Dominik Demuth',  # Optional
-    # author_email='dominik.demuth@physik.tu-darmstadt.de',  # Optional
-    # classifiers=[  # Optional
-    #     'Development Status :: 3 - Alpha',
-    #     'Intended Audience :: End Users/Desktop',
-    #     'Intended Audience :: Science/Research',
-    #     'Topic :: Scientific/Engineering :: Physics',
-    #     'Topic :: Scientific/Engineering :: Visualization',
-    #     'License :: OSI Approved :: BSD 3-Clause License',
-    #     'Programming Language :: Python :: 3',
-    #     'Programming Language :: Python :: 3.7',
-    #     'Programming Language :: Python :: 3.8',
-    #     'Programming Language :: Python :: 3.9',
-    #     "Programming Language :: Python :: 3.10",
-    #     'Programming Language :: Python :: 3 :: Only',
-    # ],
-    #
-    # keywords='nmr, physics, science',  # Optional
-    # package_dir={'': '.'},  # Optional
-    # packages=find_packages(where='.'),  # Required
-    # include_package_data=True,
-    # python_requires='>=3.7',
-    # install_requires=[
-    #     'numpy',
-    #     'scipy',
-    #     'matplotlib',
-    #     'bsddb3',
-    #     'pyqtgraph',
-    #     'pyqt',
-    #     'h5py'
-    # ],  # Optional
-    # # extras_require={  # Optional
-    # #     'dev': ['check-manifest'],
-    # #     'test': ['coverage'],
-    # # },
-    # package_data={  # Optional
-    #     'sample': ['package_data.dat'],
-    # },
-    # data_files=[('my_data', ['data/data_file'])],  # Optional
-    # entry_points={  # Optional
-    #     'console_scripts': [
-    #         'evaluate=bin:evaluate',
-    #     ],
-    # },
-    # project_urls={  # Optional
-    #     'Source': 'https://chaos3.fkp.physik.tu-darmstadt.de/source/nmreval/',
-    # },
-)