Loading README +53 −8 Original line number Diff line number Diff line # Important notes This repository is a fork of the original pizza.py software package distributed by Sandia National Laboratories and maintained (as far as I know) by S.Plimpton as explained below. The pizza.py tools were written 15 years ago in python2. With the drop of python 2 support, this makes the tools obsolete. As it is a shame that such work would be lost and that some of them are still of good use, I've converted the files to python3. As the Python ecosystem hugely developped in the last 20 years, a number of tools are still obsolete like some of the plotting and visualization scripts in the repository. The end of support of some of the library from python 2 to python 3 (like togl) makes it hard to convert them. Due to lack of test case, I am also unsure of some of the ports that might be buggy. Still, I think these can be packaged and used in independent application. As LAMMPS still does not have any dedicated set of tools apart from those, I intend to use them as a basis. I know that some tools are "read/write it all" and can convert stuff from any MD software to another but that is something I am reluctent to consider before each software has a set of dedicated tools. This project is not endorsed or commited to the LAMMPS/Pizza repository maintained by SNL and Temple university. Use these files at your own risks. ## Project goals * Any feedback is welcomed in order to look out for bugs and stuff. * Propose a packageable version of pizza, if accepted it would be cool - The way the tools was written was clever but bad practice (adding functions to interactive python by catching error process and parsing/executing commands). - It would be beneficial to have a proper package: ``` import pizza as pz from pizza import data ... ``` * As mentioned, many feature such as graphic interface use etc are hard to port However, using a pizza package to treat data in another program dedicated to plotting could make use of new opengl features developed over the years easier. More on that in yet another project. # Former Readme, description and license. This is the Pizza.py (1 Oct 2006) software package. Copyright (2005) Sandia Corporation. Under the terms of Contract Loading src/ensight.py +6 −6 Original line number Diff line number Diff line Loading @@ -53,7 +53,6 @@ e.single(N) same args as one() prepended by N, but write a single snap # Imports and external programs import sys import types # Class definition Loading @@ -66,13 +65,13 @@ class ensight: self.change = 0 self.maxtype = 0 self.data = data if type(data) is types.InstanceType and ".dump" in str(data.__class__): if ".dump" in str(data.__class__): self.which = 0 elif type(data) is types.InstanceType and ".data" in str(data.__class__): elif ".data" in str(data.__class__): self.which = 0 elif type(data) is types.InstanceType and ".mdump" in str(data.__class__): elif ".mdump" in str(data.__class__): self.which = 1 elif type(data) is types.InstanceType and ".cdata" in str(data.__class__): elif ".cdata" in str(data.__class__): self.which = 1 else: sys.exit("unrecognized object passed to ensight") Loading Loading @@ -271,7 +270,8 @@ class ensight: # loop over snapshots # generate unique filenames # write coords into one xyz file per snapshot, variables into their files # write coords into one xyz file per snapshot # variables into their files first = 1 n = flag = etype = 0 Loading Loading
README +53 −8 Original line number Diff line number Diff line # Important notes This repository is a fork of the original pizza.py software package distributed by Sandia National Laboratories and maintained (as far as I know) by S.Plimpton as explained below. The pizza.py tools were written 15 years ago in python2. With the drop of python 2 support, this makes the tools obsolete. As it is a shame that such work would be lost and that some of them are still of good use, I've converted the files to python3. As the Python ecosystem hugely developped in the last 20 years, a number of tools are still obsolete like some of the plotting and visualization scripts in the repository. The end of support of some of the library from python 2 to python 3 (like togl) makes it hard to convert them. Due to lack of test case, I am also unsure of some of the ports that might be buggy. Still, I think these can be packaged and used in independent application. As LAMMPS still does not have any dedicated set of tools apart from those, I intend to use them as a basis. I know that some tools are "read/write it all" and can convert stuff from any MD software to another but that is something I am reluctent to consider before each software has a set of dedicated tools. This project is not endorsed or commited to the LAMMPS/Pizza repository maintained by SNL and Temple university. Use these files at your own risks. ## Project goals * Any feedback is welcomed in order to look out for bugs and stuff. * Propose a packageable version of pizza, if accepted it would be cool - The way the tools was written was clever but bad practice (adding functions to interactive python by catching error process and parsing/executing commands). - It would be beneficial to have a proper package: ``` import pizza as pz from pizza import data ... ``` * As mentioned, many feature such as graphic interface use etc are hard to port However, using a pizza package to treat data in another program dedicated to plotting could make use of new opengl features developed over the years easier. More on that in yet another project. # Former Readme, description and license. This is the Pizza.py (1 Oct 2006) software package. Copyright (2005) Sandia Corporation. Under the terms of Contract Loading
src/ensight.py +6 −6 Original line number Diff line number Diff line Loading @@ -53,7 +53,6 @@ e.single(N) same args as one() prepended by N, but write a single snap # Imports and external programs import sys import types # Class definition Loading @@ -66,13 +65,13 @@ class ensight: self.change = 0 self.maxtype = 0 self.data = data if type(data) is types.InstanceType and ".dump" in str(data.__class__): if ".dump" in str(data.__class__): self.which = 0 elif type(data) is types.InstanceType and ".data" in str(data.__class__): elif ".data" in str(data.__class__): self.which = 0 elif type(data) is types.InstanceType and ".mdump" in str(data.__class__): elif ".mdump" in str(data.__class__): self.which = 1 elif type(data) is types.InstanceType and ".cdata" in str(data.__class__): elif ".cdata" in str(data.__class__): self.which = 1 else: sys.exit("unrecognized object passed to ensight") Loading Loading @@ -271,7 +270,8 @@ class ensight: # loop over snapshots # generate unique filenames # write coords into one xyz file per snapshot, variables into their files # write coords into one xyz file per snapshot # variables into their files first = 1 n = flag = etype = 0 Loading