Update MLPOD's documentation and changed example folder name from pod to mlpod

This commit is contained in:
exapde
2022-11-27 11:14:21 -05:00
parent c8894e4d48
commit ee5b021c57
34 changed files with 15 additions and 15 deletions

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@ -237,7 +237,7 @@ OPT.
* :doc:`oxrna2/coaxstk <pair_oxrna2>`
* :doc:`pace (k) <pair_pace>`
* :doc:`pace/extrapolation <pair_pace>`
* :doc:`pod <pair_pod>`
* :doc:`mlpod <pair_mlpod>`
* :doc:`peri/eps <pair_peri>`
* :doc:`peri/lps (o) <pair_peri>`
* :doc:`peri/pmb (o) <pair_peri>`

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@ -1829,9 +1829,9 @@ Go to the `lammps` directory and build with the POD package::
**Supporting info:**
* src/ML-POD: filenames -> commands
* :doc:`pair_style pod <pair_pod>`
* :doc:`pair_style mlpod <pair_mlpod>`
* :doc:`command_style fitpod <fitpod_command>`
* examples/pod
* examples/mlpod
----------

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@ -300,8 +300,8 @@ whether an extra library is needed to build and use the package:
- ext
* - :ref:`ML-POD <PKG-ML-POD>`
- Proper orthogonal decomposition potentials
- :doc:`pair pod <pair_pod>`
- pod
- :doc:`pair mlpod <pair_mlpod>`
- mlpod
- ext
* - :ref:`ML-QUIP <PKG-ML-QUIP>`
- QUIP/libatoms interface

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@ -69,7 +69,7 @@ On successful training, it produces a number of output files:
* coefficents.txt contains the coeffcients of the POD potential
After training the POD potential, pod.txt and coefficents.txt are two files needed to use the
POD potential in LAMMPS. See :doc:`pair_style pod <pair_pod>` for using the POD potential. Examples about training and using POD potentials are found in the directory lammps/examples/pod.
POD potential in LAMMPS. See :doc:`pair_style mlpod <pair_mlpod>` for using the POD potential. Examples about training and using POD potentials are found in the directory lammps/examples/mlpod.
Parametrized Potential Energy Surface
"""""""""""""""""""""""""""""""""""""
@ -573,7 +573,7 @@ if LAMMPS was built with that package by setting -D PKG_ML-POD=on. See the :doc:
Related commands
""""""""""""""""
:doc:`pair_style pod <pair_pod>`
:doc:`pair_style mlpod <pair_mlpod>`
Default
"""""""

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@ -1,32 +1,32 @@
.. index:: pair_style pod
.. index:: pair_style mlpod
pair_style pod command
======================
pair_style mlpod command
========================
Syntax
""""""
.. code-block:: LAMMPS
pair_style pod
pair_style mlpod
Examples
""""""""
.. code-block:: LAMMPS
pair_style pod
pair_style mlpod
pair_coeff * * pod.txt coefficient.txt
Description
"""""""""""
Pair style *pod* defines the proper orthogonal descriptor (POD) potential
Pair style *mlpod* defines the proper orthogonal descriptor (POD) potential
:ref:`(Nguyen) <Nguyen20221>`. The mathematical definition of the POD potential
is described from :doc:`fitpod <fitpod_command>`, which is used to fit the POD
potential to *ab initio* energy and force data.
Only a single pair_coeff command is used with the *pod* style which
Only a single pair_coeff command is used with the *mlpod* style which
specifies a POD parameter file followed by a coefficient file.
The coefficient file (coefficient.txt) contains coefficients for the POD potential. The top of the coefficient

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@ -314,7 +314,7 @@ accelerated styles exist.
* :doc:`oxrna2/xstk <pair_oxrna2>` -
* :doc:`pace <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential
* :doc:`pace/extrapolation <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential with extrapolation grades
* :doc:`pod <pair_pod>` - Proper orthogonal decomposition (POD) machine-learning potential
* :doc:`mlpod <pair_mlpod>` - Proper orthogonal decomposition (POD) machine-learning potential
* :doc:`peri/eps <pair_peri>` - peridynamic EPS potential
* :doc:`peri/lps <pair_peri>` - peridynamic LPS potential
* :doc:`peri/pmb <pair_peri>` - peridynamic PMB potential