Through my work in theoretical/computational physics/chemistry, I needed to develop a lot of tools and programs. Most of them are for “personal purpose only”, because they are to specific or not user-friendly. A bit at a time I will try to publish here the remastered revisions of some tools which might be of interest for others too.
A python library to access the NIST Standard Reference Database #147, aka Ionic Liquids Database – ILThermo v2.0 .
It comes with pyilt2report , a simple command line tool for search requests.
And of course everything is properly documented 😉
A python library to handle BibTeX bibliographic data. It is is a (pure) python library that provides several useful classes, methods and functions to work with BibTeX bibliographic data within your python scripts. The idea is to enabling you to prepare your own tools, which are specifically tailored to your own literature investigation scheme, comfortably. For more information have a look at the documentation.
fluids.sh is a shell script which utilized wget to acquire fluid properties from the NIST Chemistry WebBook in a format suitable for further processing with shell scripts or e.g. xmgrace. It supports the full functionality provided by the website! The script takes the same input as command line arguments you need to enter on the web forms. It produces a ASCII text file containing the respective data points in columns headed by a well readable description. The advantage is that you do not need to “click” through three web pages and export the result – you can do it with one command in the shell! This makes it possible to introduce it in shell scripts to automatize the analysis of other data, to compare or just to save time. It is hosted on SourceForge.
XmgFit is a wrapper for Xmgrace allowing to use comfortable the non-linear curve fitting capability of Xmgrace from the command line. Therefore the capabilities are limited by xmgrace. Please refer to the xmgrace users guide for more details. It is also handy to incorporate in shell scripts. The -s or –scripty option returns all result values xmgrace provide in an evaluable format to make them easy available in shell scripts for further processing. It is hosted on SourceForge.
To put it simply, libinclude is a shell library to import other shell scripts as libraries. As a library we consider a simple shell script containing function and/or variable definitions. Libinclude offers you the possibility to use those kind of libraries in a comfortable manner. The usage is very close to the syntax of python’s import statement. Functions (FUNC) and variables (VAR) in a library (MYLIB) can be simply included, but also imported in their own namespace (MYLIB_VAR, MYLIB_FUNC). It also provides the import MYLIB as ALIAS and the from MYLIB import FUNC statement, like in python. To ensure the usability of the libraries across different OS and/or software configurations, libinclude provides some features to be utilized in the libraries. One can define dependencies with 3ed party programs, which will be checked while importing and returns a meaningful error message if not met. To adopt the library to different environments, conditional comments provide the possibility to include code blocks depending on defined conditions. It is also possible to run code on file inclusion by define a preprocessing block. The project is hosted on SourceForge.