Update doc to reflect a change in the pair style name
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@ -127,7 +127,7 @@ additional letter in parenthesis: k = KOKKOS.
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* :doc:`group2ndx <group2ndx>`
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* :doc:`hyper <hyper>`
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* :doc:`kim <kim_commands>`
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* :doc:`fitpod <fitpod_command>`
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* :doc:`fitpod <fitpod>`
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* :doc:`mdi <mdi>`
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* :doc:`ndx2group <group2ndx>`
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* :doc:`neb <neb>`
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@ -237,7 +237,7 @@ OPT.
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* :doc:`oxrna2/coaxstk <pair_oxrna2>`
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* :doc:`pace (k) <pair_pace>`
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* :doc:`pace/extrapolation <pair_pace>`
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* :doc:`mlpod <pair_mlpod>`
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* :doc:`pod <pair_pod>`
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* :doc:`peri/eps <pair_peri>`
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* :doc:`peri/lps (o) <pair_peri>`
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* :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::
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**Supporting info:**
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* src/ML-POD: filenames -> commands
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* :doc:`pair_style mlpod <pair_mlpod>`
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* :doc:`command_style fitpod <fitpod_command>`
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* examples/mlpod
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* :doc:`pair_style pod <pair_pod>`
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* :doc:`command_style fitpod <fitpod>`
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* examples/pod
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----------
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@ -300,8 +300,8 @@ whether an extra library is needed to build and use the package:
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- ext
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* - :ref:`ML-POD <PKG-ML-POD>`
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- Proper orthogonal decomposition potentials
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- :doc:`pair mlpod <pair_mlpod>`
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- mlpod
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- :doc:`pair pod <pair_pod>`
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- pod
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- ext
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* - :ref:`ML-QUIP <PKG-ML-QUIP>`
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- QUIP/libatoms interface
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@ -43,7 +43,7 @@ Commands
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echo
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fix
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fix_modify
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fitpod_command
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fitpod
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group
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group2ndx
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hyper
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@ -69,7 +69,7 @@ On successful training, it produces a number of output files:
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* coefficents.txt contains the coeffcients of the POD potential
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After training the POD potential, pod.txt and coefficents.txt are two files needed to use the
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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.
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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.
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Parametrized Potential Energy Surface
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"""""""""""""""""""""""""""""""""""""
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@ -573,7 +573,7 @@ if LAMMPS was built with that package by setting -D PKG_ML-POD=on. See the :doc:
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Related commands
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""""""""""""""""
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:doc:`pair_style mlpod <pair_mlpod>`
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:doc:`pair_style pod <pair_pod>`
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Default
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"""""""
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@ -1,6 +1,6 @@
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.. index:: pair_style mlpod
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.. index:: pair_style pod
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pair_style mlpod command
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pair_style pod command
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========================
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Syntax
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@ -8,25 +8,25 @@ Syntax
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.. code-block:: LAMMPS
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pair_style mlpod
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pair_style pod
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Examples
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""""""""
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.. code-block:: LAMMPS
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pair_style mlpod
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pair_style pod
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pair_coeff * * pod.txt coefficient.txt
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Description
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"""""""""""
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Pair style *mlpod* defines the proper orthogonal descriptor (POD) potential
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Pair style *pod* defines the proper orthogonal descriptor (POD) potential
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:ref:`(Nguyen) <Nguyen20221>`. The mathematical definition of the POD potential
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is described from :doc:`fitpod <fitpod_command>`, which is used to fit the POD
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is described from :doc:`fitpod <fitpod>`, which is used to fit the POD
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potential to *ab initio* energy and force data.
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Only a single pair_coeff command is used with the *mlpod* style which
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Only a single pair_coeff command is used with the *pod* style which
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specifies a POD parameter file followed by a coefficient file.
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The coefficient file (coefficient.txt) contains coefficients for the POD potential. The top of the coefficient
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@ -36,13 +36,15 @@ strict format after that. The first non-blank non-comment line must contain:
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* POD_coefficients: *ncoeff*
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This is followed by *ncoeff* coefficients, one per line. The coefficient file
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is generated after training the POD potential using :doc:`fitpod <fitpod_command>`.
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is generated after training the POD potential using :doc:`fitpod <fitpod>`.
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The POD parameter file (pod.txt) can contain blank and comment lines (start
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with #) anywhere. Each non-blank non-comment line must contain one
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keyword/value pair. See :doc:`fitpod <fitpod_command>` for the description
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keyword/value pair. See :doc:`fitpod <fitpod>` for the description
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of all the keywords that can be assigned in the parameter file.
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Examples about training and using POD potentials are found in the directory lammps/examples/PACKAGES/pod.
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----------
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Restrictions
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@ -57,7 +59,7 @@ This pair style does not compute per-atom energies and per-atom stresses.
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Related commands
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""""""""""""""""
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:doc:`fitpod <fitpod_command>`,
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:doc:`fitpod <fitpod>`,
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Default
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"""""""
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@ -314,7 +314,7 @@ accelerated styles exist.
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* :doc:`oxrna2/xstk <pair_oxrna2>` -
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* :doc:`pace <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential
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* :doc:`pace/extrapolation <pair_pace>` - Atomic Cluster Expansion (ACE) machine-learning potential with extrapolation grades
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* :doc:`mlpod <pair_mlpod>` - Proper orthogonal decomposition (POD) machine-learning potential
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* :doc:`pod <pair_pod>` - Proper orthogonal decomposition (POD) machine-learning potential
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* :doc:`peri/eps <pair_peri>` - peridynamic EPS potential
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* :doc:`peri/lps <pair_peri>` - peridynamic LPS potential
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* :doc:`peri/pmb <pair_peri>` - peridynamic PMB potential
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