Updated with information on the descriptor_vectors folder.
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|...||...||@@ -129,3 +129,6 @@ In order to make the new input files available inside the Docker container, the|
|should be added to the 'docker run' command above. This will mount in read-only mode the '$HOME/new_inputs/' folder and its content from the local machine to the Docker container at the '/home/favad/new_inputs/' location.|
|In the folder 'sample/input/descriptor_vectors' we provide the python scripts (and the associated output files) used to calculate the descript vectors of different crystal structures.|
|These files provide a starting point for the analysis of new crystal structures obtained from MD simulations.|
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