Here is the design doc for Automatic Parsing of Gaussian Log Files in SMILES Workflow: https://docs.google.com/document/d/1cB9MSOkfn3xS-4XKHMWyx7R7_OrviONv5dAYaGklvdo/edit?usp=sharing ________________________________ From: Miao, Yu <ymia...@gatech.edu> Sent: Tuesday, April 29, 2025 12:36 PM To: dev@airavata.apache.org <dev@airavata.apache.org> Cc: Pamidighantam, Sudhakar <spami...@gatech.edu> Subject: Seeking Guidance on Automating Parsing in SMILES Workflow
Hi Airavata Dev Team, I’m reaching out to get feedback and suggestions on implementing a new feature in the SMILES Django Portal. Goal: Once a SMILES experiment completes(marked as COMPLETED), we would like the corresponding Gaussian log file to be automatically parsed into JSON and uploaded to the Data Catalog. The parser itself is already implemented. To enable this, I currently believe the following steps are needed: 1. Build a Docker image with the parser, so that it can process a .log file and generate a .json file. Register the container in Airavata. 1. Modify DataParsingTask.java in Airavata in Helix Spectator to integrate the new parser if needed. 1. Update the SMILES Portal to add the parsing task to the experiment submission workflow. I’d really appreciate input from the community on: Whether this approach is correct, or if there’s a better integration path; Any design considerations or requirements that should be addressed; @Eroma Abeysinghe: Do we have documentation or examples related to automatic parsing functionality (e.g. from CDE/lit_data) that I could reference? Looking forward to your suggestions! Best regards, Yu
