Provide a "nogui" target in the installation.

It is possible to install msspec without gui, which
reduces a lot the number of dependencies. It is still possible
to export the results as *.png or to view the cluster with
the ase gui.

Makefile

@@ -37,6 +37,11 @@ light: VENV_PATH = ./_venv
 light: venv
 	@$(INSIDE_VENV) pip install src/
 
+nogui: VENV_PATH = ./_venv
+nogui: venv
+	@$(INSIDE_VENV) pip install --no-cache-dir --upgrade -r src/pip.freeze
+	@$(INSIDE_VENV) pip install -e src/
+	@+$(INSIDE_VENV) $(MAKE) -C src pybinding
 
 _attrdict:
 	# Check if virtualenv python version > 3.3.0

src/msspec/iodata.py

@@ -17,7 +17,7 @@
 # along with this msspec.  If not, see <http://www.gnu.org/licenses/>.
 #
 # Source file  : src/msspec/iodata.py
-# Last modified: Mon, 11 Mar 2024 09:51:47 +0100
+# Last modified: Tue, 22 Oct 2024 12:39:54 +0200
 # Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes.fr>
 
 
@@ -79,19 +79,26 @@ import ase.io
 from ase.io.extxyz import read_xyz, write_xyz
 import h5py
 import numpy as np
-import wx.grid
 from lxml import etree
-from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as FigureCanvas
 #from matplotlib.backends.backend_wxagg import FigureCanvasWx as FigureCanvas
 from matplotlib.backends.backend_agg import FigureCanvasAgg
-from matplotlib.backends.backend_wxagg import NavigationToolbar2WxAgg
+#from matplotlib.backends.backend_cairo import FigureCanvasCairo as FigureCanvasAgg
 from matplotlib.figure import Figure
 from terminaltables import AsciiTable
 
 import msspec
-from msspec.msspecgui.msspec.gui.clusterviewer import ClusterViewer
 from msspec.misc import LOGGER
 
+try:
+    import wx.grid
+    from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as FigureCanvas
+    from matplotlib.backends.backend_wxagg import NavigationToolbar2WxAgg
+    from msspec.msspecgui.msspec.gui.clusterviewer import ClusterViewer
+    has_gui = True
+except ImportError:
+    LOGGER.warning('No modules for GUI')
+    has_gui = False
+
 
 def cols2matrix(x, y, z, nx=88*1+1, ny=360*1+1):
     # mix the values of existing theta and new theta and return the
@@ -796,11 +803,17 @@ class Data(object):
         """Pops up a grphical window to show all the defined views of the Data object.
 
         """
+        if has_gui:
             app = wx.App(False)
             app.SetAppName('MsSpec Data Viewer')
             frame = _DataWindow(self)
             frame.Show(True)
             app.MainLoop()
+        else:
+            print('**** INFORMATION ****')
+            print('You can not use the Data.view() method since ther is no')
+            print('graphical user interface available in this version of MsSpec.')
+            print("Install WxPython if you need it or use Data.export(...) method instead.")
 
 
 class _DataSetView(object):
@@ -895,7 +908,8 @@ class _DataSetView(object):
                     axes.set_yticks(R_ticks)
                     axes.set_yticklabels(theta_ticks)
 
-                    figure.colorbar(im)
+                    cbar = figure.colorbar(im)
+                    #im.set_clim(0, 0.0275)
 
                 elif proj == 'polar':
                     values[0] = np.radians(values[0])
@@ -918,6 +932,7 @@ class _DataSetView(object):
             axes.set_ylabel(opts['ylabel'])
             axes.set_xlim(*opts['xlim'])
             axes.set_ylim(*opts['ylim'])
+            #axes.set_axis_off()
             #axes.set_pickradius(5)
             if label:
                 axes.legend()
@@ -1008,7 +1023,8 @@ class _DataSetView(object):
         s += '\tconditions : %s\n' % str(self._selection_conditions)
         return s
 
-class _GridWindow(wx.Frame):
+if has_gui:
+    class _GridWindow(wx.Frame):
         def __init__(self, dset, parent=None):
             title = 'Data: ' + dset.title
             wx.Frame.__init__(self, parent, title=title, size=(640, 480))
@@ -1022,7 +1038,7 @@ class _GridWindow(wx.Frame):
                 for iv, v in enumerate(dset[c]):
                     grid.SetCellValue(iv, ic, str(v))
 
-class _ParametersWindow(wx.Frame):
+    class _ParametersWindow(wx.Frame):
         def __init__(self, dset, parent=None):
             title = 'Parameters: ' + dset.title
             wx.Frame.__init__(self, parent, title=title, size=(400, 480))
@@ -1050,7 +1066,7 @@ class _ParametersWindow(wx.Frame):
             tree.ExpandAll()
             tree.SelectItem(root)
 
-class _DataWindow(wx.Frame):
+    class _DataWindow(wx.Frame):
         def __init__(self, data):
             assert isinstance(data, (Data, DataSet))
 

src/options.mk

@@ -3,7 +3,7 @@ PYMAJ    = 3
 PYMIN    = 5
 
 FC       = gfortran
-F2PY     = f2py3 --f77exec=$(FC) --f90exec=$(FC)
+F2PY     = f2py --f77exec=$(FC) --f90exec=$(FC)
 
 NO_VENV  = 0
 DEBUG    = 0