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Axel Kohlmeyer
2020-03-10 15:56:11 -04:00
parent e643e88913
commit ae9255e057
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doc/src/pair_python.rst
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@ -6,7 +6,6 @@ pair_style python command
Syntax
""""""
.. code-block:: LAMMPS
pair_style python cutoff
@ -16,7 +15,6 @@ cutoff = global cutoff for interactions in python potential classes
Examples
""""""""
.. code-block:: LAMMPS
pair_style python 2.5
@ -61,7 +59,6 @@ input and you would have defined 3 atom types, out of which the first
two are supposed to be using the 'LJ1' parameters and the third the
'LJ2' parameters, then you would use the following pair\_coeff command:
.. code-block:: LAMMPS
pair_coeff * * py_pot.LJCutMelt LJ1 LJ1 LJ2
@ -76,13 +73,10 @@ skipped. This can be used when a *python* potential is used as part of
the *hybrid* or *hybrid/overlay* pair style. The NULL values are then
placeholders for atom types that will be used with other potentials.
----------
The python potential file has to start with the following code:
.. code-block:: python
from __future__ import print_function
@ -114,7 +108,6 @@ Here is an example for a single type Lennard-Jones potential class
*LJCutMelt* in reduced units, which defines an atom type *lj* for
which the parameters epsilon and sigma are both 1.0:
.. code-block:: python
class LJCutMelt(LAMMPSPairPotential):
@ -139,7 +132,6 @@ and use the result as return value. The functions need to use the
value of the internal potential parameter data structure. Following
the *LJCutMelt* example, here are the two functions:
.. code-block:: python
def compute_force(self,rsq,itype,jtype):
@ -167,10 +159,8 @@ the *LJCutMelt* example, here are the two functions:
multiplied by delta x, delta y, and delta z to conveniently obtain the
three components of the force vector between these two atoms.
----------
.. note::
The evaluation of scripted python code will slow down the
@ -180,7 +170,6 @@ the *LJCutMelt* example, here are the two functions:
fly using the :doc:`pair_write <pair_write>` command. Please see below
for an example LAMMPS input of how to build a table file:
.. code-block:: LAMMPS
pair_style python 2.5
@ -198,7 +187,6 @@ table file is first deleted.
After switching the pair style to *table*\ , the potential tables need
to be assigned to the LAMMPS atom types like this:
.. code-block:: LAMMPS
pair_style table linear 2000
@ -207,10 +195,8 @@ to be assigned to the LAMMPS atom types like this:
This can also be done for more complex systems. Please see the
*examples/python* folders for a few more examples.
----------
**Mixing, shift, table, tail correction, restart, rRESPA info**\ :
Mixing of potential parameters has to be handled inside the provided
@ -230,14 +216,11 @@ This pair style can only be used via the *pair* keyword of the
:doc:`run_style respa <run_style>` command. It does not support the
*inner*\ , *middle*\ , *outer* keywords.
----------
Restrictions
""""""""""""
This pair style is part of the PYTHON package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.