ABINIT Input Maker.ppt

ABINIT INPUT MAKER By Simon Pesant and BenjaminTardif 29/01/2007 Summary ? A brief presentation of the program and his advantage ? The implementation of Abinit Input Maker ? The XML file format ? The validation of the values ? Addition of another section in Abinit Input Maker ? Conclusion The Program ? Abinit Input Maker is a graphical interface that produces input files for Abinit .? It helps to structure the different variables in the input file ? It facilitates the creation of the Abinit input file (especially for beginner) ? It reduces the possibility of errors in the input files (variable name and values) The way it works was designed to be : ? Easy to be updated with new variables ? Versatile, because it can be used with other codes Technical Advantages Implementation The program is coded in Python which is platform independent. ? It has a parser that reads XML files. The XML files contain the information about the different variables in Abinit (or other codes) ? After, Abinit Input Maker creates a graphical interface which follows the structure given by the XML files. ? When all the values of the variables have been given, you can directly create the input file for Abinit . The XML Files The XML parser of Abinit Input Maker recognizes 7 keywords : ? SECTION : Indicate the beginning of a new section ? KEYBOARDENTRY : Get variable value from the keyboard (string, int , float, ...) ? CHOICE : The user must choose between different options ? DECISION : The result of a CHOICE keyword ? MOUSEENTRY : Click on the value with the mouse ? OPTION : The options of a MOUSEENTRY ? DIRECTENTRY : Define the value of a variable without asking the users, based on the answer given previously The XML file (continued) For each keywords, several variables can be defined : SECTION : -sectiontitle (name of the section) CHOICE : -Instruction (A short question that will be ask in the graphical interface) DECISION : -description (A description