removed workflow_cube

CHANGELOG.md

@@ -4,15 +4,20 @@
 
 ### Added
 
-* The following actions were performed
-	- Removed nose and pandas dependencies
-	- Use pytest for testing
-	- Replace MIT license by Apache-2.0
-	- Allow only fast tests in Travis
-	- Added changelog
-	- made general mergeHDF5 script
-	- Added Runners: MPI and Multiprocessing(default)
-	- Introduce new input file (yaml)
-	- Validate input files with json schemas
-	- Refactor the workflow API
+The following actions were performed:
+* Removed nose and pandas dependencies
+* Use pytest for testing
+* Replace MIT license by Apache-2.0
+* Allow only fast tests in Travis
+* Added changelog
+* made general mergeHDF5 script
+* Added Runners: MPI and Multiprocessing(default)
+* Introduce new input file (yaml)
+* Validate input files with json schemas
+* Refactor the workflow API
+* Used [noodles==0.3.1](https://github.com/NLeSC/noodles) and [qmflows==0.3.0](https://github.com/SCM-NV/qmflows)
+
+
+### Removed
 
+* Dead code from `workflow_cube`

nac/__init__.py

@@ -25,8 +25,7 @@
 
 from .workflows import (
     create_map_index_pyxaid, initialize,
-    store_transf_matrix, workflow_compute_cubes, workflow_derivative_couplings,
-    workflow_oscillator_strength)
+    store_transf_matrix,  workflow_derivative_couplings, workflow_oscillator_strength)
 
 
 __all__ = ['Array', 'AtomBasisData', 'AtomBasisKey', 'AtomData', 'AtomXYZ',
@@ -45,5 +44,5 @@
            'read_couplings', 'read_energies', 'retrieve_hdf5_data',
            'search_data_in_hdf5', 'spectral_density', 'split_file_geometries',
            'store_arrays_in_hdf5', 'store_transf_matrix', 'triang2mtx',
-           'workflow_compute_cubes', 'workflow_derivative_couplings',
+           'workflow_derivative_couplings',
            'workflow_oscillator_strength', 'write_hamiltonians']

nac/workflows/__init__.py

@@ -2,10 +2,9 @@
     create_map_index_pyxaid, initialize, store_transf_matrix)
 from .workflow_absorption_spectrum import workflow_oscillator_strength
 from .workflow_coupling import workflow_derivative_couplings
-from .workflow_cube import workflow_compute_cubes
 from .workflow_stddft_spectrum import workflow_stddft
 
 
 __all__ = ['create_map_index_pyxaid', 'initialize', 'store_transf_matrix',
-           'workflow_compute_cubes', 'workflow_derivative_couplings',
+           'workflow_derivative_couplings',
            'workflow_oscillator_strength', 'workflow_stddft']