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added documentation for ASE+CONQUEST

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Lionel 2023-08-01 16:08:44 +02:00
parent 04606377e7
commit 64f894ac9a
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docs/ase-conquest.rst
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@ -4,7 +4,7 @@
Managing Conquest with ASE
==========================================
Below we give an introduction how to setup the ASE environment with respect
Below we give an introduction how to setup the ASE environment with respect
to CONQUEST repository along with a few examples of ASE/Conquest capabilities.
We assume that a python script or jupyter-notebook is used.

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docs/ext-tools.rst
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@ -195,7 +195,7 @@ Atomic Simulation Environment (ASE)
`ASE <https://wiki.fysik.dtu.dk/ase>`_ is a set of
Python tools for setting up, manipulating, running, visualizing and analyzing
atomistic simulations. ASE contains a CONQUEST interface, also
atomistic simulations. ASE contains a CONQUEST interface, also
called *Calculator* so that it can be used to calculate ``energies``, ``forces``
and ``stresses`` as inputs to other calculations such as `Phonon <https://wiki.fysik.dtu.dk/ase/ase/phonons.html#module-ase.phonons>`_
or `NEB <https://wiki.fysik.dtu.dk/ase/ase/neb.html#module-ase.neb>`_ that