a few more updates
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@ -3,7 +3,7 @@
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#
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# Python rewrite of txt2html
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# The original txt2html was written in C by Steve Plimpton
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# (http://www.cs.sandia.gov/cgi-bin/sjplimp/)
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# (https://sjplimp.github.io/)
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#
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# Copyright (C) 2015 Richard Berger
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#
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@ -413,9 +413,9 @@ at Sandia National Laboratories, a US Department of Energy facility,
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with funding from the DOE. It is an open-source code, distributed
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freely under the terms of the GNU Public License (GPL).
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The primary author of the code is Steve Plimpton, who can be emailed
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at sjplimp@sandia.gov. The LAMMPS WWW Site at www.lammps.org has
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more information about the code and its uses.
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The LAMMPS developers can be contacted at developers@lammps.org.
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The LAMMPS WWW Site at www.lammps.org has more information about
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the code and its uses.
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"""
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epub_author = 'The LAMMPS Developers'
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@ -1,7 +1,7 @@
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! -------------------------------------------------------------------------
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! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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! https://www.lammps.org/ Sandia National Laboratories
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! Steve Plimpton, sjplimp@sandia.gov
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! The LAMMPS Developers, developers@lammps.org
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!
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! Copyright (2003) Sandia Corporation. Under the terms of Contract
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! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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@ -3,8 +3,7 @@ post-processing tasks.
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If you have suggestions or contributions for additional scripts or
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functionality that could be added, built on the Pizza.py modules (as
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explained below), send email to Steve Plimpton (sjplimp at
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sandia.gov).
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explained below), send email to Steve Plimpton (sjplimp at gmail.com)
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log2txt.py convert thermo info in a LAMMPS log file to columns of numbers
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logplot.py plot 2 columns of thermo info from a LAMMPS log file
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@ -7,7 +7,7 @@
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# Nid,Ntype,Nx,Ny,Nz = columns #s for ID,type,x,y,z
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# (usually 1,2,3,4,5)
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# cfgfile = new CFG file
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# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
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# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
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import sys,os
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path = os.environ["LAMMPS_PYTHON_TOOLS"]
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@ -9,7 +9,7 @@
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# pdbfile = new PDB file
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# template = PDB file to use as template for creating new PDB file
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# this arg is optional, if not used a generic PDB file is created
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# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
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# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
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import sys,os
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path = os.environ["LAMMPS_PYTHON_TOOLS"]
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@ -7,7 +7,7 @@
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# Nid,Ntype,Nx,Ny,Nz = columns #s for ID,type,x,y,z
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# (usually 1,2,3,4,5)
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# xyzfile = new XYZ file
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# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
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# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
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import sys,os
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path = os.environ["LAMMPS_PYTHON_TOOLS"]
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@ -6,7 +6,7 @@
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# oldfile = old LAMMPS dump file in native LAMMPS format
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# N = column # for atom ID (usually 1)
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# newfile = new sorted LAMMPS dump file
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# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
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# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
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import sys,os
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path = os.environ["LAMMPS_PYTHON_TOOLS"]
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@ -8,7 +8,7 @@
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# data.txt = text file to create
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# X Y ... = columns to include (optional), X,Y are thermo keywords
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# if no columns listed, all columns are included
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# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
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# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
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from __future__ import print_function
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@ -6,7 +6,7 @@
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# log.lammps = LAMMPS log file
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# X,Y = plot Y versus X where X,Y are thermo keywords
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# once plot appears, you are in Python interpreter, type C-D to exit
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# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
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# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
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import sys,os,code
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path = os.environ["LAMMPS_PYTHON_TOOLS"]
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@ -8,6 +8,7 @@
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# can be in any order
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# -b dumpfile = background atoms (optional)
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# first snapshot in this file used as static non-NEB atoms
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# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
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import sys,os
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path = os.environ["LAMMPS_PYTHON_TOOLS"]
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# must be in correct sequence
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# -b dumpfile = background atoms (optional)
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# last snapshot in this file used as static non-NEB atoms
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# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
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import sys,os
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path = os.environ["LAMMPS_PYTHON_TOOLS"]
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