Skip to content

Commit

Permalink
update the readme file and add some images
Browse files Browse the repository at this point in the history
  • Loading branch information
js850 committed Feb 12, 2014
1 parent acb4dc8 commit 2b62823
Show file tree
Hide file tree
Showing 3 changed files with 25 additions and 14 deletions.
39 changes: 25 additions & 14 deletions README.rst
Original file line number Diff line number Diff line change
@@ -1,26 +1,32 @@
PELE : Python Energy Landscape Explorer
pele : Python Energy Landscape Explorer
+++++++++++++++++++++++++++++++++++++++

tools for global optimization and energy landscape exploration.
Tools for global optimization and energy landscape exploration.

The code is hosted at
Source code: https://github.com/pele-python/pele

https://github.com/pele-python/pele
Documentation: http://pele-python.github.io/pele/

for documentation, see

http://pele-python.github.com/pele/

The code project upon which this python package is based can be found at
.. image:: gmin_lj38.png
:height: 300
.. image:: dgraph_lj38.png
:height: 300

http://www-wales.ch.cam.ac.uk/software.html
Images: The global minimum energy structure of a 38 atom Lennard-Jones
cluster and disconnectivity graph showing a visualization of the energy
landscape. The competing low energy basins are shown in color.

pele is a python partial-rewriting of GMIN, OPTIM, and PATHSAMPLE: fortran
programs written by David Wales of Cambridge University and collaborators.
pele has recently been renamed. The previous name of the project was pygmin.
programs written by David Wales of Cambridge University and collaborators
(http://www-wales.ch.cam.ac.uk/software.html).

pele has tools for energy minization, global optimization, saddle point
(transition state) search and much more. Some of the algorithms implemented are
Description
===========
pele has tools for energy minimization, global optimization, saddle point
(transition state) search, data analysis, visualization and much more. Some of
the algorithms implemented are:

1. Basinhopping global optimization

Expand All @@ -42,7 +48,9 @@ pele has tools for energy minization, global optimization, saddle point

6. Structure alignment algorithms

7. Thermodynamic information (e.g. heat capacity) via the Harmonic Superposition Approximation
7. Thermodynamics (e.g. heat capacity) via the Harmonic Superposition Approximation

8. Transition rates analysis

INSTALLATION
============
Expand Down Expand Up @@ -118,7 +126,7 @@ Compilation
-----------

Compilation is required for use of the fast potentials, those written in C
and/or fortran). Theoretically you should be able to use any fortran compiler,
and/or fortran. Theoretically you should be able to use any fortran compiler,
but we mostly use gfortran, so it's the least likely to have problems. This
package uses the standard python setup utility (distutils). There are lots of
options for how and where to install. For more information::
Expand Down Expand Up @@ -225,3 +233,6 @@ information can be found in the documentation at
http://pele-python.github.com/pele/


Notes
=====
pele has recently been renamed from pygmin
Binary file added dgraph_lj38.png
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Binary file added gmin_lj38.png
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.

0 comments on commit 2b62823

Please sign in to comment.