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This repo is for MolSSI MDI project combining Polaritonic Chemistry and Molecular Dynamics to enable novel control and study of molecular systems through light-matter hybridization/coupling.

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MDI Mechanic polariton-example report

This repo presents test results for the MDI interface implementation in the polariton-example code.

To view the README.md offline, it is suggested that you use grip (i.e., pip install grip).

Basic Functionality Tests

This section provides the results of several tests performed by MDI Mechanic that are intended to verify that this engine meets the most basic requirements of MDI. Any functioning MDI engine must successfully pass all of these tests. The tests are performed in the listed order, and a failure for one test causes all subsequent tests to be skipped and marked as failed.

Developers seeking to implement or maintain MDI support in an engine should resolve the first failed test (if any) and then generate a new report in order to confirm that the test is passed successfully. Additional information about each test, as well as advice on how to resolve a test if it fails, can be obtained by clicking the test's status badge. If all of these tests are succussfull, developers are encouraged to begin implementing support for any additional MDI nodes and MDI commands that are appropriate for the engine.

  1. validate_engine The engine builds successfully
  2. min_mdi The engine supports minimalistic MDI communication
  3. errors_correctly The engine correctly responds to unsupported MDI commands
  4. completed_analysis Full analysis of the engine's supported nodes and commands is available

Nodes

The graph indicates which nodes have been implemented in this engine and the connections between them.

node_graph

Commands

The following table indicates which MDI Standard commands are supported by this engine at each node. Supported commands are indicated in green, while unsupported commands are indicated in gray.

Acknowledgements

Badges are obtained from the shields.io project.

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This repo is for MolSSI MDI project combining Polaritonic Chemistry and Molecular Dynamics to enable novel control and study of molecular systems through light-matter hybridization/coupling.

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