diff --git a/Makefile b/Makefile index a3d284a..1a49fa5 100644 --- a/Makefile +++ b/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 diff --git a/src/msspec/calculator.py b/src/msspec/calculator.py index 83312f0..ff0e313 100644 --- a/src/msspec/calculator.py +++ b/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 - # runing Phagen or Spec + # It is still possible to modify any option right before runing phagen + # 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, - **kwargs): + level=None, kinetic_energy=None, data=None, **kwargs): """Computes a polar scan of the emitted photoelectrons. :param phi: The azimuthal angle in degrees. See diff --git a/src/msspec/utils.py b/src/msspec/utils.py index b9eedd3..e065f05 100644 --- a/src/msspec/utils.py +++ b/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 diff --git a/src/pip.freeze b/src/pip.freeze index 406ab63..196bfa6 100644 --- a/src/pip.freeze +++ b/src/pip.freeze @@ -2,7 +2,7 @@ ase h5py ipython lxml -matplotlib +matplotlib==3.4.3 numpy Pint pandas diff --git a/utils/dockerized/linux/msspec b/utils/dockerized/linux/msspec old mode 100644 new mode 100755