mirror of https://github.com/phonopy/phonopy.git
84 lines
2.4 KiB
ReStructuredText
84 lines
2.4 KiB
ReStructuredText
.. _external_tools:
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External tools
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===============
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Here external tools related to phonopy but supported by the groups out
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of the phonopy project are introduced.
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Each of the tools is not supported by the phonopy project because of
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the difficulties of the maintenance and the test by main developers
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of phonopy under current style of phonopy development. However
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useful tools should be known. If developers want to use here to notify
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their tools, please contact via the phonopy mailing list.
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.. contents::
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:depth: 2
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:local:
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Phonopy-Spectroscopy
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---------------------
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Phonopy-Spectroscopy is a project to add the capability to simulate
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vibrational spectra to the Phonopy code.
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https://github.com/JMSkelton/Phonopy-Spectroscopy
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Features
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^^^^^^^^^
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* Calculate infrared (IR) intensities from Phonopy or VASP calculations.
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* Calculate Raman-activity tensors and scalar-averaged intensities within the far-from-resonance approximation.
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* Prepare peak tables including assigning modes to irreducible representations (Phonopy interface).
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* Output customisable simulated spectra with support for multiple unit systems and simulated instrumental broadening.
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* Include first-principles mode linewidths from Phono3py calculations
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(Phonopy interface).
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Examples
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^^^^^^^^
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* https://github.com/JMSkelton/Phonopy-Spectroscopy/tree/master/Examples/a-SiO2
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* https://github.com/JMSkelton/Phonopy-Spectroscopy/tree/master/Examples/Benzene-Derivatives
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.. _external_tools_phonolammps:
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phonolammps
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-----------
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LAMMPS interface for phonon calculations using phonopy
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https://github.com/abelcarreras/phonolammps
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LADYtools
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----------
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A set of helpful tolls for ab initio calculation software packages like
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ABINIT VASP CRYSTAL etc.
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https://github.com/ladyteam/ladytools/wiki
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SNAXS interface
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----------------
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Simulating Neutron And X-ray Scans; a tool for condensed-matter
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scientists studying phonons using neutron scattering.
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https://github.com/danparshall/snaxs
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Ascii-phonons
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--------------
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Ascii-phonons is a visualisation code which uses Blender (an
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open-source 3D graphics package) to generate animated GIFs and static
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arrow diagrams of phonon eigenmodes. These may be rendered at
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publication quality. The input format is the .ascii file generated by
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Phonopy when called with the --anime flag, and supercells can be used
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to visualise off-gamma phonon modes. The code is still being
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developed but the core features are in place and new users are
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welcome.
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https://github.com/ajjackson/ascii-phonons
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