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We need wrappers to the major quantum chemistry and MM codes. A YAML based input format should enable carrying out the majority of calculations with high level of abstraction but still the possibility to access lower level settings of underlying programs.
Define a "calculation type" data structure
Define a YAML based input format
Define YAML based format to abstract capabilities of underlying programs
The text was updated successfully, but these errors were encountered:
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# Quantum Chemistry YAML
Quantum Chemistry YAML
Aug 27, 2019
We need wrappers to the major quantum chemistry and MM codes. A YAML based input format should enable carrying out the majority of calculations with high level of abstraction but still the possibility to access lower level settings of underlying programs.
The text was updated successfully, but these errors were encountered: