Merge branch '0.1.2'

README.md

@@ -7,15 +7,23 @@ Code to compute thermal conductivity through cepstral analysis of heat flux time
 
 ### Usage
 The code can be used as a **library**, for example in a Jupyter notebook. 
-In the "example" folder you can find some examples. 
+In the `examples` folder you can find some examples. 
 
-Alternatively, you can run the code "analysis.py" from the **command line**.
-It can execute most of the cepstral analysis routines, writing the result in a series of data files and PDF plots.
-See help (python analysis.py --help) for more informations.
+Alternatively, you can run the code `analysis.py` from the **command line**.
+It can execute most of the cepstral analysis routines, returning the results in a series of data files and PDF plots.
+See the `examples` folder and the help (`python analysis.py --help`) for more information.
 
 ### Requirements
  - Python 2.7
  - Numpy
  - Scipy
  - Matplotlib
 
+### Installation
+  1. Clone this repository `git clone https://github.com/lorisercole/thermocepstrum.git`
+  2. Install the package with pip (dependencies will be automatically downloaded). For example:
+```
+cd thermocepstrum
+pip install .
+```
+  3. You are done! You can check that the installation is working by trying to run the command `thermocepstrum-analysis`.

examples/README.md

@@ -0,0 +1,14 @@
+# Examples
+
+In this folder you can find some practical examples using *thermocepstrum* to compute the thermal conductivity of a system.
+
+* the `data` folder contains the trajectories, obtained from classical NVE molecular dynamic simulations, of a silica and a molten NaCl system, that are analysed in the examples.
+
+#### Jupyter notebook examples
+These examples show how to use the thermocepstrum package in a Python script, step by step, to analyse a time series and perform cepstral analysis. Some of the tools and plot functions of the code are presented.
+* `example_cepstrum_singlecomp_silica.ipynb`: analysis of solid amorphous silica, a one-component system.
+* `example_cepstrum_doublecomp_NaCl.ipynb`: analysis of molten NaCl, a two-component system.
+
+#### Command line examples
+These examples show how to use the command line program `analysis.py` to perform cepstral analysis in a straightforward. This is an expedient tool to analyse a time series using predefined parameters. Results are produced in the form of numerous text/binary files and pdf plots.
+* `example_commandline_NaCl`: analysis of molten NaCl, a two-component system.