Pupil - Program for User Package Interface and Linking

PUPIL,Program for User Package Interface and Linking, is a software environment,- the program,- to allow developers to quickly and efficiently link together multiple pieces of software,- the user packages,- that have been and are actively being developed by researchers.

With its current 1.3 version, it is able to

• Graphic User Interface to build the main simulation input file.
• Simulation Manager to lead the multi-scale simulation between different Calculation Units.
• Interface with Amber v10
• Interface with DLPOLY v2.18
• Interface with Gaussian03
• Interface with deMon2k
• Interface with NWChem
• Interface with Siesta v2.0 (Start/Stop and CycleQM behaviors)
• Interface with mndo97 (Start/Stop QM role behaviors)
• stubMD. Stub program for interface sample and testing playing a Molecular Dynamics Calculation Unit role.
• stubQM. Stub program for interface sample and testing, playing a Cycle Quantum Mechanics Calculation Unit role.
• stubDI. Stub program for interface sample and testing, playing an external Domain Identifier Calculation Unit role.