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a few more updates

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This commit is contained in:
Axel Kohlmeyer
2022-10-20 23:11:45 -04:00
parent df92e5f228
commit b26716c44c
12 changed files with 14 additions and 13 deletions
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3
tools/python/README
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@ -3,8 +3,7 @@ post-processing tasks.
If you have suggestions or contributions for additional scripts or
functionality that could be added, built on the Pizza.py modules (as
explained below), send email to Steve Plimpton (sjplimp at
sandia.gov).
explained below), send email to Steve Plimpton (sjplimp at gmail.com)
log2txt.py convert thermo info in a LAMMPS log file to columns of numbers
logplot.py plot 2 columns of thermo info from a LAMMPS log file

2
tools/python/dump2cfg.py
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@ -7,7 +7,7 @@
# Nid,Ntype,Nx,Ny,Nz = columns #s for ID,type,x,y,z
# (usually 1,2,3,4,5)
# cfgfile = new CFG file
# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
import sys,os
path = os.environ["LAMMPS_PYTHON_TOOLS"]

2
tools/python/dump2pdb.py
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@ -9,7 +9,7 @@
# pdbfile = new PDB file
# template = PDB file to use as template for creating new PDB file
# this arg is optional, if not used a generic PDB file is created
# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
import sys,os
path = os.environ["LAMMPS_PYTHON_TOOLS"]

2
tools/python/dump2xyz.py
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@ -7,7 +7,7 @@
# Nid,Ntype,Nx,Ny,Nz = columns #s for ID,type,x,y,z
# (usually 1,2,3,4,5)
# xyzfile = new XYZ file
# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
import sys,os
path = os.environ["LAMMPS_PYTHON_TOOLS"]

2
tools/python/dumpsort.py
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@ -6,7 +6,7 @@
# oldfile = old LAMMPS dump file in native LAMMPS format
# N = column # for atom ID (usually 1)
# newfile = new sorted LAMMPS dump file
# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
import sys,os
path = os.environ["LAMMPS_PYTHON_TOOLS"]

2
tools/python/log2txt.py
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@ -8,7 +8,7 @@
# data.txt = text file to create
# X Y ... = columns to include (optional), X,Y are thermo keywords
# if no columns listed, all columns are included
# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
from __future__ import print_function

2
tools/python/logplot.py
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@ -6,7 +6,7 @@
# log.lammps = LAMMPS log file
# X,Y = plot Y versus X where X,Y are thermo keywords
# once plot appears, you are in Python interpreter, type C-D to exit
# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
import sys,os,code
path = os.environ["LAMMPS_PYTHON_TOOLS"]

1
tools/python/neb_combine.py
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@ -8,6 +8,7 @@
# can be in any order
# -b dumpfile = background atoms (optional)
# first snapshot in this file used as static non-NEB atoms
# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
import sys,os
path = os.environ["LAMMPS_PYTHON_TOOLS"]

1
tools/python/neb_final.py
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@ -8,6 +8,7 @@
# must be in correct sequence
# -b dumpfile = background atoms (optional)
# last snapshot in this file used as static non-NEB atoms
# Author: Steve Plimpton (Sandia), sjplimp at gmail.com
import sys,os
path = os.environ["LAMMPS_PYTHON_TOOLS"]