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DOC: link background topics from feature overview
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elcorto committed Jul 30, 2024
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2 changes: 2 additions & 0 deletions doc/source/written/background/parsing.rst
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.. _parsers_and_containers:

Parsing code output and using containers
========================================

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2 changes: 2 additions & 0 deletions doc/source/written/background/phonon_dos.rst
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.. _pdos_from_vacf:

Velocity autocorrelation function and phonon DOS
================================================

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53 changes: 28 additions & 25 deletions doc/source/written/features.rst
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Features
========

* container classes for single unit cells (:class:`~pwtools.crys.Structure`)
* Container classes for single unit cells (:class:`~pwtools.crys.Structure`)
and structure sequences such as molecular dynamics trajectories, relaxation
runs or NEB paths (:class:`~pwtools.crys.Trajectory`)
runs or NEB paths (:class:`~pwtools.crys.Trajectory`). See
:ref:`parsers_and_containers`.

* classes to set up calculations (parameter studies) based on template input
files for any kind of computational backend (:mod:`~pwtools.batch`)
* Classes to set up calculations (parameter studies) based on template input
files for any kind of computational backend (:mod:`~pwtools.batch`). See
:ref:`param_study`.

* simple sqlite3 interface with convenience data extraction methods
(:mod:`~pwtools.sql`)
* Simple sqlite3 interface with convenience data extraction methods
(:mod:`~pwtools.sql`).

* parsing of PWscf (QE_), CPMD_ , CP2K_ and LAMMPS_
output into Python objects for easy access (:mod:`~pwtools.parse`)
* Parsing of PWscf (QE_), CPMD_ , CP2K_ and LAMMPS_
output into Python objects for easy access (:mod:`~pwtools.parse`). See
:ref:`parsers_and_containers`.

* structure io: read cif, pdb, write axsf, cif, xyz (:mod:`~pwtools.io`)
* Structure io: read cif, pdb, write axsf, cif, xyz (:mod:`~pwtools.io`)

* pythonic interface to external molecular viewers for interactive use:
xcrysden_, avogadro_, jmol_, VMD_ (:mod:`~pwtools.visualize`)
* Pythonic interface to external molecular viewers for interactive use:
xcrysden_, avogadro_, jmol_, VMD_ (:mod:`~pwtools.visualize`).

* interface to the Elk_ code's EOS fitting tool and own implementation (Vinet
EOS) (:mod:`~pwtools.eos`)
* EOS fitting tools (:mod:`~pwtools.eos`)

* thermodynamic properties in the quasi-harmonic approximation from phonon
density of states, QHA implementation (:mod:`~pwtools.thermo`)
* Thermodynamic properties in the quasi-harmonic approximation from phonon
density of states, QHA implementation (:mod:`~pwtools.thermo`). See
:ref:`qha`.

* MD analysis: radial pair distribution function (own implementation and VMD_
interface), RMS, RMSD (:mod:`~pwtools.crys`)
interface), RMS, RMSD (:mod:`~pwtools.crys`).

* velocity autocorrelation function and phonon DOS from MD trajectories
(:mod:`~pwtools.pydos`)
* Velocity autocorrelation function and phonon DOS from MD trajectories
(:mod:`~pwtools.pydos`). See :ref:`pdos_from_vacf`.

* unit cell related tools: super cell building, coordinate transformation,
k-grid tools, ... (:mod:`~pwtools.crys`)
* Unit cell related tools: super cell building, coordinate transformation,
k-grid tools, ... (:mod:`~pwtools.crys`).

* thin wrappers for spglib_ functions (:mod:`~pwtools.symmetry`)
* Thin wrappers for spglib_ functions (:mod:`~pwtools.symmetry`)

* functions and classes to extend numpy/scipy, e.g. N-dim polynomial fitting
* Functions and classes to extend numpy/scipy, e.g. N-dim polynomial fitting
and a number of convenient 1D classes (polynomial, spline) with a common
API (:mod:`~pwtools.num`)
API (:mod:`~pwtools.num`).

* N-dim radial basis function interpolation and fitting (:mod:`~pwtools.rbf`)

* basic signal processing / fft related tools (:mod:`~pwtools.signal`)
* Basic signal processing / fft related tools (:mod:`~pwtools.signal`)

* tools to handle matplotlib plots in scripts (:mod:`~pwtools.mpl`)
* Tools to handle matplotlib plots in scripts (:mod:`~pwtools.mpl`)

* QE and LAMMPS calculators for ASE (:mod:`~pwtools.calculators`)

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