Merge tag '1.7.post11' into devel

1.7.post11

Makefile

@@ -32,6 +32,11 @@ devel: venv pybinding wx
 	@$(INSIDE_VENV) pip install -e src/
 
 
+light: VENV_PATH = ./_venv
+light: venv
+	@$(INSIDE_VENV) pip install src/
+
+
 _build_wx/wxPython.target:
 	@$(INSIDE_VENV) echo "Building wxPython for your `python --version 2>&1` under Linux $(DISTRO_RELEASE)..."
 	# Create a folder to build wx into

src/msspec/calculator.py

@@ -385,7 +385,7 @@ class _MSCALCULATOR(Calculator):
                'NODES_EX_M' : 3,
                'NSPIN_M'    : 1, # to change for spin dependent
                'NTH_M'      : 2000,
-               'NPH_M'      : 2000,
+               'NPH_M'      : 8000,
                'NDIM_M'     : 100000,
                'N_TILT_M'   : 11, # to change see extdir.f
                'N_ORD_M'    : 250,
@@ -654,12 +654,12 @@ class _PED(_MSCALCULATOR):
 
         self.spectroscopy_parameters.set_parameter('level', level)
 
-        # It is still possible to change any parameter right before
+        # It is still possible to modify any option right before runing phagen
-        # runing Phagen or Spec
+        # and spec
         for k, v in other_parameters.items():
-            grp_str, parma_str = k.split('.')
+            grp_str, param_str = k.split('.')
             grp = getattr(self, grp_str)
-            grp.set_parameter(parma_str, v, force=True)
+            grp.set_parameter(param_str, v, force=True)
 
         self.get_tmatrix()
         self.run_spec(malloc)
@@ -885,8 +885,7 @@ class _PED(_MSCALCULATOR):
         return data
 
     def get_theta_scan(self, phi=0, theta=np.linspace(-70, 70, 141),
-                       level=None, kinetic_energy=None, data=None,
+                       level=None, kinetic_energy=None, data=None, **kwargs):
-                       **kwargs):
         """Computes a polar scan of the emitted photoelectrons.
 
         :param phi: The azimuthal angle in degrees. See

src/msspec/utils.py

@@ -39,7 +39,11 @@ import ase.atom
 from ase import Atom
 from ase import Atoms
 
-from msspec.iodata import Data
+try:
+    from msspec.iodata import Data
+except ImportError as err:
+    print(err)
+
 from msspec.misc import LOGGER
 
 

src/pip.freeze

@@ -2,7 +2,7 @@ ase
 h5py
 ipython
 lxml
-matplotlib
+matplotlib==3.4.3
 numpy
 Pint
 pandas