Atomic%20Simulation%20Package%20In%20C

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Atomic Simulation Package In C
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Motivations
How to test new methods in molecular chemistry ?

• Existing Codes
• Powerful but not easy to use.
• Specialized.
• Black Boxes.

No development environment for the subject. This
is the purpose of ASPIC.
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Toolboxes and Modules.
For Analysis we provide Toolboxes.

• Small  black boxes .
• Simple input.
• Provides re-usable output.

For development we provide Modules.

• Subset of classes (Library)
• Use of interfaces enable independency of the
  modules.
• Use whatever you need and develop only what s
  new.

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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.

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Documentation
A effort is given on documentation.

• API (application programming interface).
• Code samples.

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Generalized Integration Methods for Chemistry

• Module de calcul pour d intégrales en chimie
  moléculaire.

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Fonctions de Bases.
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