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rename USER-QUIP to ML-QUIP

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This commit is contained in:
Axel Kohlmeyer
2021-06-29 15:55:41 -04:00
parent fd24820603
commit d52cd88492
18 changed files with 32 additions and 28 deletions
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8
doc/src/Build_extras.rst
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@ -58,7 +58,7 @@ This is the list of packages that may require additional steps.
* :ref:`USER-PLUMED <user-plumed>`
* :ref:`USER-OMP <user-omp>`
* :ref:`USER-QMMM <user-qmmm>`
* :ref:`USER-QUIP <user-quip>`
* :ref:`ML-QUIP <ml-quip>`
* :ref:`USER-SCAFACOS <user-scafacos>`
* :ref:`USER-SMD <user-smd>`
* :ref:`USER-VTK <user-vtk>`
@ -1848,9 +1848,9 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to
----------
.. _user-quip:
.. _ml-quip:
USER-QUIP package
ML-QUIP package
---------------------------------
To build with this package, you must download and build the QUIP
@ -1868,7 +1868,7 @@ to be downloaded and configured. See step 1 and step 1.1 in the
-D QUIP_LIBRARY=path # path to libquip.a (only needed if a custom location)
CMake will **not** download and build the QUIP library. But once you have
done that, a CMake build of LAMMPS with ``-D PKG_USER-QUIP=yes`` should
done that, a CMake build of LAMMPS with ``-D PKG_ML-QUIP=yes`` should
work. Set the ``QUIP_LIBRARY`` variable if CMake cannot find the QUIP library.
.. tab:: Traditional make

2
doc/src/Build_package.rst
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@ -39,7 +39,7 @@ packages:
+--------------------------------------+--------------------------------------+------------------------------------+----------------------------------+--------------------------------+--------------------------------+
| :ref:`USER-MOLFILE <user-molfile>` | :ref:`USER-NETCDF <user-netcdf>` | :ref:`ML-PACE <ml-pace>` | :ref:`USER-PLUMED <user-plumed>` | :ref:`USER-OMP <user-omp>` | :ref:`USER-QMMM <user-qmmm>` |
+--------------------------------------+--------------------------------------+------------------------------------+----------------------------------+--------------------------------+--------------------------------+
| :ref:`USER-QUIP <user-quip>` | :ref:`USER-SCAFACOS <user-scafacos>` | :ref:`USER-SMD <user-smd>` | :ref:`USER-VTK <user-vtk>` | | |
| :ref:`ML-QUIP <ml-quip>` | :ref:`USER-SCAFACOS <user-scafacos>` | :ref:`USER-SMD <user-smd>` | :ref:`USER-VTK <user-vtk>` | | |
+--------------------------------------+--------------------------------------+------------------------------------+----------------------------------+--------------------------------+--------------------------------+
The mechanism for including packages is simple but different for CMake

2
doc/src/Install_windows.rst
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@ -18,7 +18,7 @@ needed to run in parallel with MPI.
The LAMMPS binaries contain *all* :doc:`optional packages <Packages>`
included in the source distribution except: KIM, KOKKOS, MSCG, PYTHON,
USER-ADIOS, USER-H5MD, USER-NETCDF, USER-QMMM, USER-QUIP, and USER-VTK.
USER-ADIOS, USER-H5MD, USER-NETCDF, USER-QMMM, ML-QUIP, and USER-VTK.
The serial version also does not include the MPIIO and
USER-LB packages. The GPU package is compiled for OpenCL with
mixed precision kernels.

16
doc/src/Packages_details.rst
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@ -100,7 +100,7 @@ page gives those details.
* :ref:`USER-PTM <PKG-USER-PTM>`
* :ref:`USER-QMMM <PKG-USER-QMMM>`
* :ref:`USER-QTB <PKG-USER-QTB>`
* :ref:`USER-QUIP <PKG-USER-QUIP>`
* :ref:`ML-QUIP <PKG-ML-QUIP>`
* :ref:`USER-RANN <PKG-USER-RANN>`
* :ref:`USER-REACTION <PKG-USER-REACTION>`
* :ref:`USER-REAXC <PKG-USER-REAXC>`
@ -2268,14 +2268,15 @@ simulation.
----------
.. _PKG-USER-QUIP:
.. _PKG-ML-QUIP:
USER-QUIP package
ML-QUIP package
-----------------
**Contents:**
A :doc:`pair_style quip <pair_quip>` command which wraps the `QUIP libAtoms library <quip_>`_, which includes a variety of interatomic
A :doc:`pair_style quip <pair_quip>` command which wraps the `QUIP
libAtoms library <quip_>`_, which includes a variety of interatomic
potentials, including Gaussian Approximation Potential (GAP) models
developed by the Cambridge University group.
@ -2288,12 +2289,13 @@ on your system.
**Install:**
This package has :ref:`specific installation instructions <user-quip>` on the :doc:`Build extras <Build_extras>` page.
This package has :ref:`specific installation instructions <ml-quip>` on the
:doc:`Build extras <Build_extras>` page.
**Supporting info:**
* src/USER-QUIP: filenames -> commands
* src/USER-QUIP/README
* src/ML-QUIP: filenames -> commands
* src/ML-QUIP/README
* :doc:`pair_style quip <pair_quip>`
* examples/PACKAGES/quip

2
doc/src/Packages_user.rst
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@ -101,7 +101,7 @@ package:
+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
| :ref:`USER-QTB <PKG-USER-QTB>` | quantum nuclear effects | :doc:`fix qtb <fix_qtb>` :doc:`fix qbmsst <fix_qbmsst>` | qtb | no |
+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
| :ref:`USER-QUIP <PKG-USER-QUIP>` | QUIP/libatoms interface | :doc:`pair_style quip <pair_quip>` | USER/quip | ext |
| :ref:`ML-QUIP <PKG-ML-QUIP>` | QUIP/libatoms interface | :doc:`pair_style quip <pair_quip>` | USER/quip | ext |
+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
| :ref:`USER-RANN <PKG-USER-RANN>` | rapid atomistic neural network (RANN) potentials | :doc:`pair rann <pair_rann>` | USER/rann | no |
+------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+

2
doc/src/pair_quip.rst
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@ -75,7 +75,7 @@ This pair style can only be used via the *pair* keyword of the
Restrictions
""""""""""""
This pair style is part of the USER-QUIP package. It is only enabled
This pair style is part of the ML-QUIP package. It is only enabled
if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
QUIP potentials are parameterized in electron-volts and Angstroms and