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Fixed spelling errors

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This commit is contained in:
Aidan Thompson
2020-12-04 11:59:01 -07:00
parent d1422aa109
commit 851f0775f1
4 changed files with 31 additions and 29 deletions
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15
doc/src/Packages_details.rst
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@ -666,9 +666,10 @@ A general interface for machine-learning interatomic potentials, including PyTor
**Install:**
To use this package, also the :ref:`SNAP package <PKG-SNAP>` and
:ref:`PYTHON package <PKG-PYTHON>` packages need to be installed.
The version of python must be >3.5.
To use this package, also the :ref:`SNAP package <PKG-SNAP>`
package needs to be installed. If building the *mliappy* model,
use -DLMP_MLIAPPY and the :ref:`PYTHON package <PKG-PYTHON>`
package needs to be installed. The version of python must be >3.5.
**Author:** Aidan Thompson (Sandia), Nicholas Lubbers (LANL).
@ -677,12 +678,12 @@ The version of python must be >3.5.
* src/MLIAP: filenames -> commands
* src/MLIAP/README
* :doc:`pair_style mliap <pair_mliap>`
* :doc:`compute_style mliap <compute_mliap>`
* examples/mliap (see README)
When compiled with the -DLMP_MLIAPPY flag, this package
includes an extension for coupling with python models, incuding PyTorch
The python interpreter linked to LAMMPS will need cython and numpy installed.
When built with the *mliappy* model using -DLMP_MLIAPPY, this package
includes an extension for coupling with python models, including PyTorch.
In this case, the python interpreter linked to LAMMPS will need cython and numpy installed.
The examples build models with PyTorch, which would thus need to be installed.
----------

18
doc/src/compute_mliap.rst
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@ -56,14 +56,15 @@ and it is also straightforward to add new descriptor styles.
The compute *mliap* command must be followed by two keywords
*model* and *descriptor* in either order.
The *model* keyword is followed by a model style, currently limited to
either *linear* or *quadratic*. The *mliappy* model is only available
The *model* keyword is followed by the model style (*linear*, *quadratic* or *mliappy*).
The *mliappy* model is only available
if lammps is built with MLIAPPY package.
The *descriptor* keyword is followed by a descriptor style, and additional arguments.
Currently the only descriptor style is *sna*, indicating the bispectrum component
descriptors used by the Spectral Neighbor Analysis Potential (SNAP) potentials of
:doc:`pair_style snap <pair_snap>`.
The compute currently supports just one descriptor style, but it is
is straightforward to add new descriptor styles.
The SNAP descriptor style *sna* is the same as that used by :doc:`pair_style snap <pair_snap>`,
including the linear, quadratic, and chem variants.
A single additional argument specifies the descriptor filename
containing the parameters and setting used by the SNAP descriptor.
The descriptor filename usually ends in the *.mliap.descriptor* extension.
@ -163,13 +164,12 @@ potentials, see the examples in `FitSNAP <https://github.com/FitSNAP/FitSNAP>`_.
Restrictions
""""""""""""
This compute is part of the MLIAP package. It is only enabled if
LAMMPS was built with that package. In addition, building LAMMPS with the MLIAP package
This compute is part of the MLIAP package. It is only enabled if LAMMPS
was built with that package. In addition, building LAMMPS with the MLIAP package
requires building LAMMPS with the SNAP package.
The *mliappy* model requires building LAMMPS with the PYTHON package.
See the :doc:`Build package <Build_package>` doc page for more info.
Python models such as neural networks can be used if the MLIAPPY package is built.
Related commands
""""""""""""""""

26
doc/src/pair_mliap.rst
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@ -40,13 +40,15 @@ definitions of the interatomic potential functional form (*model*)
and the geometric quantities that characterize the atomic positions
(*descriptor*). By defining *model* and *descriptor* separately,
it is possible to use many different models with a given descriptor,
or many different descriptors with a given model. Currently, the pair_style
supports just two models, *linear* and *quadratic*,
and one descriptor, *sna*, the SNAP descriptor used by :doc:`pair_style snap <pair_snap>`, including the linear, quadratic,
and chem variants. With the MLIAPPY package installed, the *mliappy* model
is available which can be used to couple python models such as neural network
energy models.
It is also straightforward to add new descriptor styles.
or many different descriptors with a given model. The
pair style currently supports just one descriptor style, but it is
is straightforward to add new descriptor styles.
The SNAP descriptor style *sna* is the same as that used by :doc:`pair_style snap <pair_snap>`,
including the linear, quadratic, and chem variants.
The available models are *linear*, *quadratic*, and *mliappy*.
The *mliappy* style can be used to couple python models,
e.g. PyTorch neural network energy models, and requires building
LAMMPS with the PYTHON package (see below).
In order to train a model, it is useful to know the gradient or derivative
of energy, force, and stress w.r.t. model parameters. This information
can be accessed using the related :doc:`compute mliap <compute_mliap>` command.
@ -60,9 +62,8 @@ that specify the mapping of MLIAP
element names to LAMMPS atom types,
where N is the number of LAMMPS atom types.
The *model* keyword is followed by a model style, currently limited to
either *linear* or *quadratic*. In both cases,
this is followed by a single argument specifying the model filename containing the
The *model* keyword is followed by the model style. This is followed
by a single argument specifying the model filename containing the
parameters for a set of elements.
The model filename usually ends in the *.mliap.model* extension.
It may contain parameters for many elements. The only requirement is that it
@ -139,13 +140,12 @@ This pair style can only be used via the *pair* keyword of the
Restrictions
""""""""""""
This style is part of the MLIAP package. It is only enabled if LAMMPS
This pair style is part of the MLIAP package. It is only enabled if LAMMPS
was built with that package. In addition, building LAMMPS with the MLIAP package
requires building LAMMPS with the SNAP package.
The *mliappy* model requires building LAMMPS with the PYTHON package.
See the :doc:`Build package <Build_package>` doc page for more info.
Python models such as neural networks can be used if the MLIAPPY package is built.
Related commands
""""""""""""""""