ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
To-do: psi4 adapter.
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- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Hey all, we would like to list several things that has to be perfected in the psi_4 Adapter
-
Implementing scan jobs. The main thing that needs to be done is automatically write the input files. Here is an example of a dihedral scan with psi4:
This needs to be automatically written with the psi4 adapter, in thewrite_input_filefunction. -
Troubleshoot the basis tolerance to 1.0E-10
Contributor guide
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with arc/job/adapters/psi_4.py, especially the write_input_file function, and compare its current behavior with the linked Psi4 dihedral-scan example. Determine how scan jobs should be represented in generated input files and investigate the requested basis tolerance of 1.0E-10. Done means scan inputs are written automatically and the basis tolerance issue is resolved.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 42/100