forked from lijiext/lammps
remove doc text explaining restrictions that are lifted with the changes in this branch
This commit is contained in:
parent
3cbf4f3b58
commit
c9bc141335
|
@ -118,11 +118,6 @@ check which version of Python you have installed, by simply typing
|
|||
|
||||
11.2 Overview of using Python from a LAMMPS script :link(py_2),h4
|
||||
|
||||
NOTE: It is not currently possible to use the "python"_python.html
|
||||
command described in this section with Python 3, only with Python 2.
|
||||
The C API changed from Python 2 to 3 and the LAMMPS code is not
|
||||
compatible with both.
|
||||
|
||||
LAMMPS has a "python"_python.html command which can be used in an
|
||||
input script to define and execute a Python function that you write
|
||||
the code for. The Python function can also be assigned to a LAMMPS
|
||||
|
|
|
@ -50,7 +50,7 @@ def factorial(n):
|
|||
return n * factorial(n-1)
|
||||
""" :pre
|
||||
|
||||
python loop input 1 SELF return v_value format -f here """
|
||||
python loop input 1 SELF return v_value format pf here """
|
||||
def loop(lmpptr,N,cut0):
|
||||
from lammps import lammps
|
||||
lmp = lammps(ptr=lmpptr) :pre
|
||||
|
@ -59,7 +59,7 @@ def loop(lmpptr,N,cut0):
|
|||
|
||||
for i in range(N):
|
||||
cut = cut0 + i*0.1
|
||||
lmp.set_variable("cut",cut) # set a variable in LAMMPS
|
||||
lmp.set_variable("cut",cut) # set a variable in LAMMPS
|
||||
lmp.command("pair_style lj/cut $\{cut\}") # LAMMPS commands
|
||||
lmp.command("pair_coeff * * 1.0 1.0")
|
||||
lmp.command("run 100")
|
||||
|
@ -67,11 +67,6 @@ def loop(lmpptr,N,cut0):
|
|||
|
||||
[Description:]
|
||||
|
||||
NOTE: It is not currently possible to use the "python"_python.html
|
||||
command described in this section with Python 3, only with Python 2.
|
||||
The C API changed from Python 2 to 3 and the LAMMPS code is not
|
||||
compatible with both.
|
||||
|
||||
Define a Python function or execute a previously defined function.
|
||||
Arguments, including LAMMPS variables, can be passed to the function
|
||||
from the LAMMPS input script and a value returned by the Python
|
||||
|
@ -477,16 +472,7 @@ python"_Section_python.html. Note that it is important that the
|
|||
stand-alone LAMMPS executable and the LAMMPS shared library be
|
||||
consistent (built from the same source code files) in order for this
|
||||
to work. If the two have been built at different times using
|
||||
different source files, problems may occur.
|
||||
|
||||
As described above, you can use the python command to invoke a Python
|
||||
function which calls back to LAMMPS through its Python-wrapped library
|
||||
interface. However you cannot do the opposite. I.e. you cannot call
|
||||
LAMMPS from Python and invoke the python command to "callback" to
|
||||
Python and execute a Python function. LAMMPS will generate an error
|
||||
if you try to do that. Note that we think there actually should be a
|
||||
way to do that, but haven't yet been able to figure out how to do it
|
||||
successfully.
|
||||
different source files, problems may occur.
|
||||
|
||||
[Related commands:]
|
||||
|
||||
|
|
|
@ -55,7 +55,7 @@ using the generated {auto} Makefile.
|
|||
cd $LAMMPS_DIR/src :pre
|
||||
|
||||
# generate custom Makefile
|
||||
python2 Make.py -jpg -png -s ffmpeg exceptions -m mpi -a file :pre
|
||||
python Make.py -jpg -png -s ffmpeg exceptions -m mpi -a file :pre
|
||||
|
||||
# add packages if necessary
|
||||
make yes-MOLECULE :pre
|
||||
|
|
Loading…
Reference in New Issue