DOC/Tutorial : Update Tutorial and documentation
The tutorial and doc needs to be updated to correspond to new structure of HiPhive
.
Tasks
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Update userguide to include new classes etc -
Make sure sphinx handles inheritance of classes in a good way with docstrings etc. >If you use something like Sphinx, it supports lots of automatic cross-documentation reference mechanisms to make this sort of thing even easier.
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Get the references in docstrings to work in sphinx, i.e. when ClusterSpace
occurs in a docstring it would be nice if this was "clickable" in the sphinx-doc.
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Update tutorial -
Decide on what are the suitable steps to go through in the tutorial -
- Prepare Ni FCC rattled structures
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- Construct fourth-order model
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- Pass second order force-constants to
phonopy
for phonon-dispersion, dos, MSD, ...
- Pass second order force-constants to
-
- Pass third order force-constants to
phono3py
for thermal conductivity calculation
- Pass third order force-constants to
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- Pass fourth order force-constants to
ASE_calculator
to run MD and extract MSD at two temperatures and compare with MSD from 3.
- Pass fourth order force-constants to
-
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Setup python scripts to carry out tutorial -
Update userguide with new tutorial and text surrounding it
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Edited by Erik Fransson