input file for Job

Open
#65 1 comment 0 reactions 0 assignees View on GitHub

Nobody has claimed this yet.

Assessment

Difficulty
5/5
Estimated time
Over a week
Newbie friendliness
25/100
Issue type
Feature
Clarity
Needs clarification
Activity status
Stale
Tech stack
python
Domain
tooling

Research direction

Start by reviewing the Kinetics and ThermoJob option handling and compare it with Arkane's input-file approach. Determine how optimization, conformer RMSD or energy cutoffs, single-point calculations, and other options should be represented; done means these options can be supplied through a documented input-file workflow.

Written by the indexing model from the issue text.

Description

There are a lot of options for Kinetics and ThermoJob (optimize, conformer rmsd/energy cutoff, single_point, arkane,etc.). We could make this better by creating input files, similar to how Arkane works.

Dominant language
Python
Stars
51
Forks
19
No merged PRs in 30d

Contributor guide

No contributing guide indexed for this repository

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.

More from ReactionMechanismGenerator/AutoTST

All issues in ReactionMechanismGenerator/AutoTST

Similar issues

More Python issues

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.