PyPI 官网下载 | openchemistry-0.0.18.dev17.tar.gz

# Code container interface The idea here is to define as simple interface that can be implemented by container containing various codes, to allow them to be used with the OpenChemistry framework. The interface consists of a simple CLI defined below and a could of schemas describing what CLI should produce or consume. ## CLI The container should support a CLI with the following options: ### Describe This option is used to query the container for a description of the code. When the container is run using this option it should return descriptor JSON document conforming to the following [schema](code.schema.json), outlined the input/outputs and various metadata associated with the code. ``` -d |--describe ``` ### Input These options should accept a space separated list of file paths to the data files that have been mounted into the container. The particular options and formats provides will depend on the JSON description. *TODO Need examples of other input options we would like to support ( all our current code just take the geometry ).* ``` -g | --geometry ``` ### Output This option should accept a file path that should be used to write the output produced by the code, it should be written in the formatted specified in the descriptor. *TODO We probably need to support multiple outputs.* ``` -o | --output ``` ### Parameters This option should accept a file path to a JSON file containing the parameters to control the execution of the execution of the code. This is the information that should be used to generate the appropriate input 'deck' for the specific code. The following [schema](params.schema.json) describes this format. The basic parameters are those that are understood by the OpenChemsitry infrastructure, such as basis. They have enumerations defining their values, they need to be mapped to code specfic values. The document can also contain code specific values pass by they caller. ``` -p | --parameters ```