Update doc to reflect a change in the pair style name

This commit is contained in:
exapde
2022-11-29 20:20:42 -05:00
parent 362739a337
commit dcf68bbf59
8 changed files with 23 additions and 21 deletions

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@ -127,7 +127,7 @@ additional letter in parenthesis: k = KOKKOS.
* :doc:`group2ndx <group2ndx>`
* :doc:`hyper <hyper>`
* :doc:`kim <kim_commands>`
* :doc:`fitpod <fitpod_command>`
* :doc:`fitpod <fitpod>`
* :doc:`mdi <mdi>`
* :doc:`ndx2group <group2ndx>`
* :doc:`neb <neb>`

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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:`mlpod <pair_mlpod>`
* :doc:`pod <pair_pod>`
* :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 mlpod <pair_mlpod>`
* :doc:`command_style fitpod <fitpod_command>`
* examples/mlpod
* :doc:`pair_style pod <pair_pod>`
* :doc:`command_style fitpod <fitpod>`
* examples/pod
----------

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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 mlpod <pair_mlpod>`
- mlpod
- :doc:`pair pod <pair_pod>`
- pod
- ext
* - :ref:`ML-QUIP <PKG-ML-QUIP>`
- QUIP/libatoms interface

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@ -43,7 +43,7 @@ Commands
echo
fix
fix_modify
fitpod_command
fitpod
group
group2ndx
hyper

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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 mlpod <pair_mlpod>` for using the POD potential. Examples about training and using POD potentials are found in the directory lammps/examples/mlpod.
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/PACKAGES/pod.
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 mlpod <pair_mlpod>`
:doc:`pair_style pod <pair_pod>`
Default
"""""""

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@ -1,6 +1,6 @@
.. index:: pair_style mlpod
.. index:: pair_style pod
pair_style mlpod command
pair_style pod command
========================
Syntax
@ -8,25 +8,25 @@ Syntax
.. code-block:: LAMMPS
pair_style mlpod
pair_style pod
Examples
""""""""
.. code-block:: LAMMPS
pair_style mlpod
pair_style pod
pair_coeff * * pod.txt coefficient.txt
Description
"""""""""""
Pair style *mlpod* defines the proper orthogonal descriptor (POD) potential
Pair style *pod* 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
is described from :doc:`fitpod <fitpod>`, 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 *mlpod* style which
Only a single pair_coeff command is used with the *pod* 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
@ -36,13 +36,15 @@ strict format after that. The first non-blank non-comment line must contain:
* POD_coefficients: *ncoeff*
This is followed by *ncoeff* coefficients, one per line. The coefficient file
is generated after training the POD potential using :doc:`fitpod <fitpod_command>`.
is generated after training the POD potential using :doc:`fitpod <fitpod>`.
The POD parameter file (pod.txt) can contain blank and comment lines (start
with #) anywhere. Each non-blank non-comment line must contain one
keyword/value pair. See :doc:`fitpod <fitpod_command>` for the description
keyword/value pair. See :doc:`fitpod <fitpod>` for the description
of all the keywords that can be assigned in the parameter file.
Examples about training and using POD potentials are found in the directory lammps/examples/PACKAGES/pod.
----------
Restrictions
@ -57,7 +59,7 @@ This pair style does not compute per-atom energies and per-atom stresses.
Related commands
""""""""""""""""
:doc:`fitpod <fitpod_command>`,
:doc:`fitpod <fitpod>`,
Default
"""""""

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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:`mlpod <pair_mlpod>` - Proper orthogonal decomposition (POD) machine-learning potential
* :doc:`pod <pair_pod>` - 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