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Merge branch 'develop' into fix_wall_flow

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This commit is contained in:
Axel Kohlmeyer
2024-02-08 17:52:16 -05:00
parent 93fcf3cc75 b5a1c1abba
commit dd6df6edb2
49 changed files with 1149 additions and 453 deletions
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2
doc/src/Build_settings.rst
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@ -44,7 +44,7 @@ require use of an FFT library to compute 1d FFTs. The KISS FFT
library is included with LAMMPS, but other libraries can be faster.
LAMMPS can use them if they are available on your system.
.. versionadded:: TBD
.. versionadded:: 7Feb2024
Alternatively, LAMMPS can use the `heFFTe
<https://icl-utk-edu.github.io/heffte/>`_ library for the MPI

2
doc/src/Commands_removed.rst
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@ -129,7 +129,7 @@ USER-REAXC.
USER-REAXC package
------------------
.. deprecated:: TBD
.. deprecated:: 7Feb2024
The USER-REAXC package has been renamed to :ref:`REAXFF <PKG-REAXFF>`.
In the process also the pair style and related fixes were renamed to use

6
doc/src/Fortran.rst
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@ -1402,7 +1402,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Set the value of a string-style variable.
.. deprecated:: TBD
.. deprecated:: 7Feb2024
This function assigns a new value from the string *str* to the string-style
variable *name*\ . If *name* does not exist or is not a string-style
@ -1423,7 +1423,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Set the value of a string-style variable.
.. versionadded:: TBD
.. versionadded:: 7Feb2024
This function assigns a new value from the string *str* to the string-style
variable *name*\ . If *name* does not exist or is not a string-style
@ -1439,7 +1439,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Set the value of a internal-style variable.
.. versionadded:: TBD
.. versionadded:: 7Feb2024
This function assigns a new value from the floating-point number *val* to
the internal-style variable *name*\ . If *name* does not exist or is not

2
doc/src/angle_lepton.rst
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@ -51,7 +51,7 @@ angle coefficient. For example `"200.0*theta^2"` represents a
U_{angle,i} = K (\theta_i - \theta_0)^2 = K \theta^2 \qquad \theta = \theta_i - \theta_0
.. versionchanged:: TBD
.. versionchanged:: 7Feb2024
By default the potential energy U is shifted so that the value U is 0.0
for $theta = theta_0$. This is equivalent to using the optional keyword

2
doc/src/bond_lepton.rst
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@ -50,7 +50,7 @@ constant *K* of 200.0 energy units:
U_{bond,i} = K (r_i - r_0)^2 = K r^2 \qquad r = r_i - r_0
.. versionchanged:: TBD
.. versionchanged:: 7Feb2024
By default the potential energy U is shifted so that he value U is 0.0
for $r = r_0$. This is equivalent to using the optional keyword

2
doc/src/compute_pace.rst
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@ -36,7 +36,7 @@ Examples
Description
"""""""""""
.. versionadded:: TBD
.. versionadded:: 7Feb2024
This compute calculates a set of quantities related to the atomic
cluster expansion (ACE) descriptors of the atoms in a group. ACE

2
doc/src/compute_rattlers_atom.rst
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@ -32,7 +32,7 @@ Examples
Description
"""""""""""
.. versionadded:: TBD
.. versionadded:: 7Feb2024
Define a compute that identifies rattlers in a system. Rattlers are often
identified in granular or glassy packings as under-coordinated atoms that

2
doc/src/compute_reaxff_atom.rst
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@ -40,7 +40,7 @@ Examples
Description
"""""""""""
.. versionadded:: TBD
.. versionadded:: 7Feb2024
Define a computation that extracts bond information computed by the ReaxFF
potential specified by :doc:`pair_style reaxff <pair_reaxff>`.

2
doc/src/compute_slcsa_atom.rst
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@ -32,7 +32,7 @@ Examples
Description
"""""""""""
.. versionadded:: TBD
.. versionadded:: 7Feb2024
Define a computation that performs the Supervised Learning Crystal
Structure Analysis (SL-CSA) from :ref:`(Lafourcade) <Lafourcade2023_1>`

2
doc/src/fix_nonaffine_displacement.rst
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@ -44,7 +44,7 @@ Examples
Description
"""""""""""
.. versionadded:: TBD
.. versionadded:: 7Feb2024
This fix computes different metrics of the nonaffine displacement of
particles. The first metric, *d2min* calculates the :math:`D^2_\mathrm{min}`

2
doc/src/info.rst
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@ -92,7 +92,7 @@ The *accelerator* category prints out information about compile time
settings of included accelerator support for the GPU, KOKKOS, INTEL,
and OPENMP packages.
.. versionadded:: TBD
.. versionadded:: 7Feb2024
The *fft* category prints out information about the included 3d-FFT
support. This lists the 3d-FFT engine, FFT precision, FFT library

2
doc/src/molecule.rst
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@ -376,7 +376,7 @@ not listed, the default diameter of each atom in the molecule is 1.0.
----------
.. versionadded:: TBD
.. versionadded:: 7Feb2024
*Dipoles* section:

4
doc/src/variable.rst
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@ -706,7 +706,7 @@ library. Ceil() is the smallest integer not less than its argument.
Floor() if the largest integer not greater than its argument. Round()
is the nearest integer to its argument.
.. versionadded:: TBD
.. versionadded:: 7Feb2024
The ternary(x,y,z) function is the equivalent of the ternary operator
(? and :) in C or C++. It takes 3 arguments. The first argument is a
@ -1155,7 +1155,7 @@ variable by using the :doc:`compute property/atom
Custom atom properties
----------------------
.. versionadded:: TBD
.. versionadded:: 7Feb2024
Custom atom properties refer to per-atom integer and floating point
vectors or arrays that have been added via the :doc:`fix property/atom