first integration of the spectra module

README.md

@@ -1,13 +1,13 @@
 <p align="center"><img width="50.0%" src="pics/aton.png"></p>
 
 Welcome to the **A**b-ini**T**i**O** and **N**eutron research toolbox, or [Aton](https://en.wikipedia.org/wiki/Aten).
-Just like its ancient Egyptian deity counterpart, this is an all-in-one Python package with powerful and comprehensive tools for cutting-edge materials research.  
+Inspired by its ancient Egyptian deity counterpart, this all-in-one Python package provides powerful and comprehensive tools for cutting-edge materials research, focused on (but not limited to) neutron science.  
 
-Aton allows you to easily create, edit and analyse all kinds of text files, with a special focus on *ab-initio* calculations.
-In particular, it contains interfaces for [Quantum ESPRESSO](https://www.quantum-espresso.org/), [Phonopy](https://phonopy.github.io/phonopy/) and [CASTEP](https://castep-docs.github.io/castep-docs/).  
+Aton provides a range of spectral analysis tools, from spectra normalisation to deuteration estimation using the DINS impulse approximation.  
+A set of physico-chemical constants and definitions is also included.  
 
-This is combined with a range of spectral analysis tools, focused on (but not limited to) neutron science.
-A set of physico-chemical constants and definitions is also included.
+Aton also allows you to easily create, edit and analyse all kinds of text files, with a special focus on *ab-initio* calculations.
+In particular, it contains interfaces for [Quantum ESPRESSO](https://www.quantum-espresso.org/), [Phonopy](https://phonopy.github.io/phonopy/) and [CASTEP](https://castep-docs.github.io/castep-docs/).  
 
 Check the [full documentation online](https://pablogila.github.io/Aton/).  
 
@@ -46,8 +46,8 @@ pip install .
 
 # Documentation
 
-Check the [full Aton documentation online](https://pablogila.github.io/Aton/).  
-An offline version of the documentation is available in `docs/aton.html`.  
+The full Aton documentation is available [online](https://pablogila.github.io/Aton/).  
+An offline version of the documentation is found at `docs/aton.html`.  
 Code examples are included in the `examples/` folder.  
 
 ## Submodules

aton/__init__.py

@@ -12,4 +12,5 @@
 from . import file
 from . import text
 from . import interface
+from . import spectra
 

aton/_version.py

@@ -10,5 +10,5 @@
 
 """
 
-__version__ = 'v0.0.1a3'
+__version__ = 'v0.0.1b1'
 

aton/interface/__init__.py

@@ -0,0 +1,17 @@
+"""
+# Description
+
+This module contains interfaces for *ab-initio* and related calculation sofware.
+
+# Index
+
+- `aton.interface.qe`
+- `aton.interface.phonopy`
+- `aton.interface.castep`
+
+"""
+
+from . import qe
+from . import phonopy
+from . import castep
+

aton/interface/qe.py

@@ -373,7 +373,7 @@ def set_value(
     '''
     Replace the `value` of a `key` parameter in an input `filepath`.
     If `value=''`, the parameter gets deleted.\n
-    Remember to include the upper commas `'` on values that use them.\n
+    Remember to include the single quotes `'` on values that use them.\n
     Updating 'ATOMIC_POSITIONS' updates 'nat' automatically,
     and updating 'ATOMIC_SPECIES' updates 'ntyp'.
     '''

aton/spectra/__init__.py

@@ -0,0 +1,23 @@
+"""
+# Description
+
+This module contains spectral analysis tools.
+
+# Index
+
+- `aton.spectra.classes`
+- `aton.spectra.fit`
+- `aton.spectra.normalize`
+- `aton.spectra.deuterium`
+- `aton.spectra.samples`
+- `aton.spectra.plot`
+
+"""
+
+from .classes import Spectra, Plotting, Scaling, Material
+from . import fit
+from . import normalize
+from . import deuterium
+from . import samples
+from .plot import plot
+