Presentation on theme: "Atomic Simulation Package In C++. Motivations Existing Codes Powerful but not easy to use. Specialized. Black Boxes. How to test new methods in molecular."— Presentation transcript:
Motivations Existing Codes Powerful but not easy to use. Specialized. Black Boxes. How to test new methods in molecular chemistry ? No development environment for the subject. This is the purpose of ASPIC.
Toolboxes and Modules. For Analysis we provide Toolboxes. For development we provide Modules. Small « black boxes ». Simple input. Provides re-usable output. Subset of classes (Library) Use of interfaces enable independency of the modules. Use whatever you need and develop only what s new.
Object Programming. For a more easy to learn code objects are used. Access information thru methods : no storage knowledge. Inheritents : re-use code properly. Unity of sense : one object is should be self consistent.
Documentation A effort is given on documentation. API (application programming interface). Code samples.
Generalized Integration Methods for Chemistry Module de calcul pour d intégrales en chimie moléculaire.
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