1d48f287f0
add partial documentation for pair style python
2017-05-17 19:05:18 -04:00
43efe9e417
adding Pair::single() support to python pair style and examples
...
with the single function, python pair styles can be massively
sped up and made compatible to accelerators, as one can translate
the analytic force and energy functions through LAMMPS into suitable
tables and then simply use the on-the-fly tables for production runs
2017-05-17 17:20:56 -04:00
a34c935e20
update log files in python pair style example
2017-05-17 08:00:21 -04:00
13e16dc3f1
update log files for pair style python examples
2017-05-17 07:52:13 -04:00
96f0a82aa5
simplify class names in pair style python examples. add SPC/E water example
2017-05-17 07:48:15 -04:00
7caf6cf459
Change how a Python pair style is loaded
...
Implements a class loader which takes a fully qualified Python class
name, loads the module and creates an object instance.
To add flexibility, the current working directory and the
directory specified by the LAMMPS_POTENTIALS environment variable are
added to the module search path.
2017-05-16 23:29:48 -04:00
14f3deed6b
Minor coefficient lookup improvement
2017-05-15 18:43:46 -04:00
93cc6f4a5d
Use in syntax for key lookup for Python 3 compatibility
2017-05-15 17:34:48 -04:00
6a1f7e61f2
provide reference output for python pair style inputs
2017-05-15 00:25:11 -04:00
df55a90ef6
some example input file tweaks
2017-05-15 00:22:03 -04:00
f484ab6dfb
completed lj parameter set and compute functions for melt example
2017-05-15 00:14:36 -04:00
86283c6309
make melt input consistent with melt example again
2017-05-15 00:13:32 -04:00
34cc3946b8
first few pieces of pair style python
2017-05-14 18:29:06 -04:00
c4d0f07093
Allow fix python to only execute every N steps
2017-05-12 00:29:58 -04:00
110bb79b14
Implement fix python mentioned in issue #454
...
Allows to call a python function at defined points in the integration loop
2017-05-11 23:50:30 -04:00
9a027a01da
Add Python 3 compatibility to PYTHON package
2017-04-11 20:24:42 -04:00
493873fb93
clean up doc src
2016-10-06 13:00:46 -06:00
03662ee700
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13238 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-17 16:06:01 +00:00
