ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

a few more updates

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

2
doc/utils/converters/lammpsdoc/txt2html.py
View File

@ -3,7 +3,7 @@
# #
# Python rewrite of txt2html # Python rewrite of txt2html
# The original txt2html was written in C by Steve Plimpton # The original txt2html was written in C by Steve Plimpton
# (http://www.cs.sandia.gov/cgi-bin/sjplimp/) # (https://sjplimp.github.io/)
# #
# Copyright (C) 2015 Richard Berger # Copyright (C) 2015 Richard Berger
# #

6
doc/utils/sphinx-config/conf.py.in
View File

@ -413,9 +413,9 @@ at Sandia National Laboratories, a US Department of Energy facility,
with funding from the DOE. It is an open-source code, distributed with funding from the DOE. It is an open-source code, distributed
freely under the terms of the GNU Public License (GPL). freely under the terms of the GNU Public License (GPL).
The primary author of the code is Steve Plimpton, who can be emailed The LAMMPS developers can be contacted at developers@lammps.org.
at sjplimp@sandia.gov. The LAMMPS WWW Site at www.lammps.org has The LAMMPS WWW Site at www.lammps.org has more information about
more information about the code and its uses. the code and its uses.
""" """
epub_author = 'The LAMMPS Developers' epub_author = 'The LAMMPS Developers'

2
fortran/lammps.f90
View File

@ -1,7 +1,7 @@
! ------------------------------------------------------------------------- ! -------------------------------------------------------------------------
! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
! https://www.lammps.org/ Sandia National Laboratories ! https://www.lammps.org/ Sandia National Laboratories
! Steve Plimpton, sjplimp@sandia.gov ! The LAMMPS Developers, developers@lammps.org
! !
! Copyright (2003) Sandia Corporation. Under the terms of Contract ! Copyright (2003) Sandia Corporation. Under the terms of Contract
! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

3
tools/python/README
View File

@ -3,8 +3,7 @@ post-processing tasks.
If you have suggestions or contributions for additional scripts or If you have suggestions or contributions for additional scripts or
functionality that could be added, built on the Pizza.py modules (as functionality that could be added, built on the Pizza.py modules (as
explained below), send email to Steve Plimpton (sjplimp at explained below), send email to Steve Plimpton (sjplimp at gmail.com)
sandia.gov).
log2txt.py convert thermo info in a LAMMPS log file to columns of numbers 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 logplot.py plot 2 columns of thermo info from a LAMMPS log file

2
tools/python/dump2cfg.py
View File

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

2
tools/python/dump2pdb.py
View File

@ -9,7 +9,7 @@
# pdbfile = new PDB file # pdbfile = new PDB file
# template = PDB file to use as template for creating 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 # 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 import sys,os
path = os.environ["LAMMPS_PYTHON_TOOLS"] path = os.environ["LAMMPS_PYTHON_TOOLS"]

2
tools/python/dump2xyz.py
View File

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

2
tools/python/dumpsort.py
View File

@ -6,7 +6,7 @@
# oldfile = old LAMMPS dump file in native LAMMPS format # oldfile = old LAMMPS dump file in native LAMMPS format
# N = column # for atom ID (usually 1) # N = column # for atom ID (usually 1)
# newfile = new sorted LAMMPS dump file # 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 import sys,os
path = os.environ["LAMMPS_PYTHON_TOOLS"] path = os.environ["LAMMPS_PYTHON_TOOLS"]

2
tools/python/log2txt.py
View File

@ -8,7 +8,7 @@
# data.txt = text file to create # data.txt = text file to create
# X Y ... = columns to include (optional), X,Y are thermo keywords # X Y ... = columns to include (optional), X,Y are thermo keywords
# if no columns listed, all columns are included # 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 from __future__ import print_function

2
tools/python/logplot.py
View File

@ -6,7 +6,7 @@
# log.lammps = LAMMPS log file # log.lammps = LAMMPS log file
# X,Y = plot Y versus X where X,Y are thermo keywords # 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 # 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 import sys,os,code
path = os.environ["LAMMPS_PYTHON_TOOLS"] path = os.environ["LAMMPS_PYTHON_TOOLS"]

1
tools/python/neb_combine.py
View File

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

1
tools/python/neb_final.py
View File

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