Multi-molecule submissions via the CLI #140
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SimonBoothroyd
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Mar 9, 2022
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| The `submit` command will also accept a combination of the two input forms as well as multiple occurrences of either. | ||
| After successfully submitting the molecules a table will be printed which maps the unique ID that has been assigned by | ||
| the executor to the submission to the molecule smiles and input file if appropriate. To keep track of submissions we can | ||
| also have the table saved to csv by add the corresponding `--save-submission-info` flag to the command. | ||
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| The ID's can be used to check on state of the submission: |
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🎉 thanks! This should make it easier for new users to discover 😁
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Description
This PR extends the
openff-bespoke executor submitcommand to accept and process multiple molecules at once via multiple smiles or input file arguments. Input files may also contain multiple molecules. A formatted table is printed to the terminal and optionally written to a CSV file, which maps the input molecule to an optimization ID and input file if appropriate.Status