QCArchive Projects

Client Side entry point to QCFractal

Client side portal access to either MolSSI's permanent database (QCFractal), or a private one of your own

• Access to the QCFractal database of computations
• Access to the QCFractal compute backends for running new calculations
• Requires no hardware beyond internet
• Configurable to point a non-MolSSI QCFractal instances

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Main database and compute job generator

Provides the primary interface to the database with the stored calculation results. QCPortal clients connect to the Fractal Server and request calculations, or add new constructs such as data sets or molecules before requesting calculations. Fractal then creates a flat job list which distribution managers can pull from and send to compute hardware. All job connectivity logic is handled through Fractal, so any number of managers connected to any number of compute backends can handle jobs.

• Manage compute data base and check for duplicates
• Structures data in format with the QCSchema
• Creates compute jobs for missing calculations and provides them to consumer managers
• Persistent public database maintained by MolSSI
• You can create and host your own local instance which does not have to connect to the central MolSSI one to work

Documentation on ReadTheDocs

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Quantum chemistry program executor and I/O standard

Hardware agnostic quantum chemistry program executor and I/O standard (via common interface and QCSchema).

• Common execution program deployed to compute hardware through QCFractal and distribution manager
• Interfaces with various quantum chemistry compute programs (the applications doing the heavy lifting)
• Relatively hardware agnostic with minor configuration, can be left alone for the most part and will consume what its given from the manager
• Consumes and generates QCSchema specification for regular input and output via QCElemental

Documentation on ReadTheDocs

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A periodic table, version controlled physical constants, and molecule parsing for quantum chemistry.

This application serves as the common area for all other aspects of QCArchive. Every project pulls from this so models, data, constants, and versions are identical over the several programs which rely on the QCSchema specification and the several (de)serialization steps taken through the QCFractal pipeline. Unit conversions are also handled here through Pint and through versioned quantum chemistry measured constants.

• Common library from which all other projects draw
• Versioned units and periodic table
• Draws and validates against the QCSchema JSON specification
• Will likely be the future home of QCSchema's JSON file to validate against (TBD)

Documentation on ReadTheDocs

GitHub Project

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