popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development
https://ichor.readthedocs.io/
MIT License
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Submission script #16

Closed MattBurn closed 4 years ago

MattBurn commented 4 years ago

Implemented new submission script class which CommandLine inputs are added to,

The logic for a CommandLine is that each command is distinct and you can chain them together into one script and the SubmissionScript class then determines what the format of the script should be.

Tested 90 % of cases so should be working fine.

To add support for further applications, a new CommandLine derived class can be created with an implementation of repr so that submission script knows how to write the job