rename some examples folders

This commit is contained in:
Axel Kohlmeyer
2021-06-29 20:21:53 -04:00
parent 878795e64a
commit 9d208c9ebd
396 changed files with 32 additions and 20 deletions

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@ -211,6 +211,8 @@ Uppercase directories
+------------+--------------------------------------------------------------------------------------------------+ +------------+--------------------------------------------------------------------------------------------------+
| UNITS | examples that run the same simulation in lj, real, metal units | | UNITS | examples that run the same simulation in lj, real, metal units |
+------------+--------------------------------------------------------------------------------------------------+ +------------+--------------------------------------------------------------------------------------------------+
| USER-MISC | examples for commands in the USER-MISC packages |
+------------+--------------------------------------------------------------------------------------------------+
| VISCOSITY | compute viscosity via several methods | | VISCOSITY | compute viscosity via several methods |
+------------+--------------------------------------------------------------------------------------------------+ +------------+--------------------------------------------------------------------------------------------------+
@ -224,4 +226,7 @@ of the sub-directories have their own README files which give further
instructions. See the :doc:`Packages_details <Packages_details>` doc instructions. See the :doc:`Packages_details <Packages_details>` doc
page for more info on specific packages. page for more info on specific packages.
Similarly the USER-MISC directory has sub-directories for examples
corresponding to individual commands or styles in the USER-MISC package.
.. _openkim: https://openkim.org .. _openkim: https://openkim.org

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@ -1461,7 +1461,7 @@ Brennan (ARL).
* :doc:`pair_style exp6/rx <pair_exp6_rx>` * :doc:`pair_style exp6/rx <pair_exp6_rx>`
* :doc:`pair_style multi/lucy <pair_multi_lucy>` * :doc:`pair_style multi/lucy <pair_multi_lucy>`
* :doc:`pair_style multi/lucy/rx <pair_multi_lucy_rx>` * :doc:`pair_style multi/lucy/rx <pair_multi_lucy_rx>`
* examples/PACKAGES/dpd * examples/PACKAGES/dpd-react
---------- ----------
@ -1746,7 +1746,7 @@ src/USER-MISC/README file.
* src/USER-MISC: filenames -> commands * src/USER-MISC: filenames -> commands
* src/USER-MISC/README * src/USER-MISC/README
* one page per individual command listed in src/USER-MISC/README * one page per individual command listed in src/USER-MISC/README
* examples/PACKAGES/USER-MISC * examples/USER-MISC
---------- ----------
@ -2442,7 +2442,7 @@ Sciences, Iran).
* :doc:`pair_style sdpd/taitwater/isothermal <pair_sdpd_taitwater_isothermal>` * :doc:`pair_style sdpd/taitwater/isothermal <pair_sdpd_taitwater_isothermal>`
* :doc:`fix meso/move <fix_meso_move>` * :doc:`fix meso/move <fix_meso_move>`
* :doc:`fix rigid/meso <fix_rigid_meso>` * :doc:`fix rigid/meso <fix_rigid_meso>`
* examples/PACKAGES/sdpd * examples/PACKAGES/dpd-smooth
---------- ----------

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@ -42,7 +42,7 @@ too frequently or to have multiple compute/dump commands, each of
which computes this quantity. which computes this quantity.
An example input script that uses this compute is provided An example input script that uses this compute is provided
in examples/PACKAGES/USER-MISC/basal. in examples/USER-MISC/basal.
Output info Output info
""""""""""" """""""""""

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@ -45,7 +45,7 @@ can be specified by using fix *dpd/energy*\ , fix *nve* and pair_style
*dpd/fdt/energy*\ . DPD under isoenthalpic conditions can *dpd/fdt/energy*\ . DPD under isoenthalpic conditions can
be specified by using fix *dpd/energy*\ , fix *nph* and pair_style be specified by using fix *dpd/energy*\ , fix *nph* and pair_style
*dpd/fdt/energy*\ . Examples of each DPD variant are provided in the *dpd/fdt/energy*\ . Examples of each DPD variant are provided in the
examples/PACKAGES/dpd directory. examples/PACKAGES/dpd-react directory.
---------- ----------

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@ -153,7 +153,7 @@ atoms moving above some minimum cutoff velocity (i.e., kinetic energy).
These coefficients can be determined by fitting a quadratic polynomial to These coefficients can be determined by fitting a quadratic polynomial to
electronic stopping data predicted by, for example, SRIM or TD-DFT. Multiple electronic stopping data predicted by, for example, SRIM or TD-DFT. Multiple
'Ecut c1 c2' values can be provided for multi-species simulations in the order 'Ecut c1 c2' values can be provided for multi-species simulations in the order
of the atom types. There is an examples/PACKAGES/USER-MISC/electron_stopping/ directory, of the atom types. There is an examples/USER-MISC/electron_stopping/ directory,
which illustrates uses of this command. Details of this implementation are which illustrates uses of this command. Details of this implementation are
further described in :ref:`Stewart2018 <Stewart2018>` and :ref:`Lee2020 <Lee2020>`. further described in :ref:`Stewart2018 <Stewart2018>` and :ref:`Lee2020 <Lee2020>`.

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@ -66,7 +66,7 @@ processors be on the order of the number of desired replicas. A
100-replica simulation would require at least 100 processors (1 per 100-replica simulation would require at least 100 processors (1 per
world at minimum). If many replicas are needed on a small number of world at minimum). If many replicas are needed on a small number of
processors, multi-replica runs can be run outside of LAMMPS. An processors, multi-replica runs can be run outside of LAMMPS. An
example of this can be found in examples/PACKAGES/USER-MISC/grem and has no example of this can be found in examples/USER-MISC/grem and has no
limit on the number of replicas per processor. However, this is very limit on the number of replicas per processor. However, this is very
inefficient and error prone and should be avoided if possible. inefficient and error prone and should be avoided if possible.

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@ -45,7 +45,7 @@ projection is also calculated, whose time integral can be shown to be equal to
the true free energy gradient along the minimum free energy path local to the reference pathway. the true free energy gradient along the minimum free energy path local to the reference pathway.
A detailed discussion of the projection technique can be found in :ref:`(Swinburne) <Swinburne>`. A detailed discussion of the projection technique can be found in :ref:`(Swinburne) <Swinburne>`.
This fix can be used with LAMMPS as demonstrated in examples/PACKAGES/USER-MISC/pafi, This fix can be used with LAMMPS as demonstrated in examples/USER-MISC/pafi,
though it is primarily intended to be coupled with the PAFI C++ code, developed though it is primarily intended to be coupled with the PAFI C++ code, developed
at `https://github.com/tomswinburne/pafi <https://github.com/tomswinburne/pafi>`_, at `https://github.com/tomswinburne/pafi <https://github.com/tomswinburne/pafi>`_,
which distributes multiple LAMMPS workers in parallel to compute and collate which distributes multiple LAMMPS workers in parallel to compute and collate

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@ -43,7 +43,7 @@ used to study crystal-liquid interfaces and determine melting
temperatures :ref:`(Pedersen) <Pedersen>`. temperatures :ref:`(Pedersen) <Pedersen>`.
An example of using the interface pinning method is located in the An example of using the interface pinning method is located in the
*examples/PACKAGES/USER-MISC/rhok* directory. *examples/USER-MISC/rhok* directory.
Restart, fix_modify, output, run start/stop, minimize info Restart, fix_modify, output, run start/stop, minimize info
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""""""""""""""""""""""""""""""""""""""""""""""

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@ -49,7 +49,7 @@ under isobaric conditions can be specified by using fix shardlow, fix
*nph* and pair_style *dpd/fdt*\ . DPD under isoenthalpic conditions can *nph* and pair_style *dpd/fdt*\ . DPD under isoenthalpic conditions can
be specified by using fix shardlow, fix *nph* and pair_style be specified by using fix shardlow, fix *nph* and pair_style
*dpd/fdt/energy*\ . Examples of each DPD variant are provided in the *dpd/fdt/energy*\ . Examples of each DPD variant are provided in the
examples/PACKAGES/dpd directory. examples/PACKAGES/dpd-react directory.
---------- ----------

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@ -117,7 +117,7 @@ ellipsoidal particles according to the EES potential introduced above.
Other details of this command are the same as for the :doc:`fix Other details of this command are the same as for the :doc:`fix
wall/region <fix_wall_region>` command. One may also find an example wall/region <fix_wall_region>` command. One may also find an example
of using this fix in the examples/PACKAGES/USER-MISC/ees/ directory. of using this fix in the examples/USER-MISC/ees/ directory.
---------- ----------

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@ -63,7 +63,7 @@ to specify the path for the force field file.
An AGNI force field is fully specified by the filename which contains the An AGNI force field is fully specified by the filename which contains the
parameters of the force field, i.e., the reference training environments parameters of the force field, i.e., the reference training environments
used to construct the machine learning force field. Example force field used to construct the machine learning force field. Example force field
and input files are provided in the examples/PACKAGES/USER-MISC/agni directory. and input files are provided in the examples/USER-MISC/agni directory.
---------- ----------

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@ -111,7 +111,7 @@ If the neigh setting is too large, the pair style will use more memory than nece
This pair style tallies a breakdown of the total E3B potential energy into sub-categories, which can be accessed via the :doc:`compute pair <compute_pair>` command as a vector of values of length 4. This pair style tallies a breakdown of the total E3B potential energy into sub-categories, which can be accessed via the :doc:`compute pair <compute_pair>` command as a vector of values of length 4.
The 4 values correspond to the terms in the first equation above: the E2 term, the Ea term, the Eb term, and the Ec term. The 4 values correspond to the terms in the first equation above: the E2 term, the Ea term, the Eb term, and the Ec term.
See the examples/PACKAGES/USER-MISC/e3b directory for a complete example script. See the examples/USER-MISC/e3b directory for a complete example script.
---------- ----------

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@ -94,7 +94,7 @@ potentials.
systems in the future. systems in the future.
Example input scripts that use this pair style are provided Example input scripts that use this pair style are provided
in the examples/PACKAGES/USER-MISC/meam_sw_spline directory. in the examples/USER-MISC/meam_sw_spline directory.
---------- ----------

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@ -5,7 +5,8 @@ problems you can run with LAMMPS.
lower-case directories = simple test problems for LAMMPS and its packages lower-case directories = simple test problems for LAMMPS and its packages
upper-case directories = more complex problems upper-case directories = more complex problems
PACKAGE directory with its own sub-directories = tests for specific packages PACKAGES directory with its own sub-directories = tests for specific packages
USER-MISC directory with its own sub-directories = tests for commands in USER-MISC package
Each is discussed below. Each is discussed below.
@ -170,6 +171,12 @@ The MC directory has an example script for using LAMMPS as an
energy-evaluation engine in a iterative Monte Carlo energy-relaxation energy-evaluation engine in a iterative Monte Carlo energy-relaxation
loop. loop.
The PACKAGES directory contains subdirectories of example scripts for
individual packages. Most of those are contributed by the corresponding
package developers. See the README files in those directories
for more info. See the doc/html/Build_package.html file for more info
about installing and building packages.
The TIP4P directory has an example for testing forces computed on a The TIP4P directory has an example for testing forces computed on a
GPU. GPU.
@ -179,11 +186,11 @@ lj, real, and metal. So that you can see how to scale/unscale input
and output values read/written by LAMMPS to verify you are performing and output values read/written by LAMMPS to verify you are performing
the same simulation in different unit systems. the same simulation in different unit systems.
The PACKAGES directory contains subdirectories of example scripts for The USER-MISC directory contains subdirectories of example scripts for
individual packages. Most of those are contributed by the corresponding individual commands in the USER-MISC package. Most of those are contributed
package developers. See the README files in those directories by the corresponding developers. See the README files in those directories
for more info. See the doc/html/Build_package.html file for more info for more info. See the doc/html/Build_package.html file for more info
about installing and building user packages. about installing and building packages.
The VISCOSITY directory has example scripts for computing the The VISCOSITY directory has example scripts for computing the
viscosity of a LJ liquid using 4 different methods. See the viscosity of a LJ liquid using 4 different methods. See the

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