ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database

Incorrect indexes

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#80 1 comment 0 reactions 0 assignees View on GitHub

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Dominant language
Python
Stars
127
Forks
160
Avg merge
6d 2h
Merged PRs (30d)
2

Description

There's an index attribute for all entries in training reactions, kinetics groups & libraries, and thermo groups and libraries. The original purpose was just for referencing: its easier to point somebody to index number 60 than to a possibly long string title. Additionally, these indexes originally matched up with the order in Java.

Currently, we know that there it no longer matches Java, and there are accidental duplicates. It is also an inconvenience to pick an non-duplicate and non-arbitrary index when adding new entries. It seems like there are two options to clean these up:

  1. Eliminate the attribute altogether. I have personally never used an index number to reference it to another person, and there's an argument that the string label is easy enough to copy and paste.
  2. Write a script to clean up indexes in the files. If we do this, we can maintain the original function, but it would be a nice feature to put the largest index on the top of every file.

I'm okay with either of these options. How do other people feel about this?

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First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

First inspect the index attributes in the training reactions, kinetics groups and libraries, and thermo groups and libraries files. Resolve whether the project wants to remove the attributes or clean them with a script; done means the chosen approach eliminates accidental duplicates and no longer requires arbitrary indexes.

Written by the indexing model from the issue text.

Assessment

Domain
databases
Issue type
Refactor
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
20/100

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