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add example for Python with vector-style variable

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This commit is contained in:
Steve Plimpton
2025-05-20 13:33:36 -06:00
parent 2351418c94
commit 37a344a2ad
6 changed files with 596 additions and 77 deletions
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17
doc/src/python.rst
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@ -593,7 +593,7 @@ variable which invokes the same Python "truncate" function:
compute ke all temp
variable ke vector c_ke
variable ketrunc vector py_foo(v_ke)
thermo_style custom step temp epair v_ketrunc[*]
thermo_style custom step temp epair v_ketrunc[*6]
The vector-style variable "ketrunc" invokes the Python "truncate"
function on each of the 6 components of the global kinetic energy
@ -601,8 +601,9 @@ tensor calculated by the :doc:`compute ke <compute_ke>` command. The
6 truncated values will be printed with thermo output to the screen
and log file.
Alternatively, the last 2 lines can be replaced by these to define
atom-style variables which invoke the same Python "truncate" function:
Or the last 2 lines of the equal-style variable example can be
replaced by these to define atom-style variables which invoke the same
Python "truncate" function:
.. code-block:: LAMMPS
@ -625,13 +626,13 @@ example, consider these (made up) commands:
.. code-block:: LAMMPS
variable foo python mixedargs
python mixedargs return v_foo input 6 7.5 v_myValue iv_arg1 iv_argy iv_argz v_flags &
python mixedargs return v_foo input 6 7.5 v_myValue iv_arg1 iv_argy iv_argz v_flag &
format fffffsf here """
def mixedargs(a,b,x,y,z,flags):
def mixedargs(a,b,x,y,z,flag):
...
return result
"""
variable flags string optionABC
variable flag string optionABC
variable myValue equal "2.0*temp*c_pe"
compute pe all pe
compute peatom all pe/atom
@ -644,13 +645,13 @@ In this example, these arguments are themselves small formulas
containing the x,y,z coordinates of each atom as well as a per-atom
compute (c_peratom) and thermodynamic keyword (zlo).
The other three arguements (7.5,v_myValue,v_flags) are defined by the
The other three arguements (7.5,v_myValue,v_flag) are defined by the
*python* command. The first and last are constant values (7.5 and the
optionABC string). The second argument (myValue) is the result of an
equal-style variable formula which accesses the system temperature and
potential energy.
The "result" returned by teach invocation of the Python "mixedargs"
The "result" returned by each invocation of the Python "mixedargs"
function becomes the per-atom value in the atom-style "field"
variable, which could be output to a dump file or used elsewhere in
the input script.