ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Add OneDMin
Open
Nobody has claimed this yet.
Type: Feature
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Add a OneDMin adapter to Job
# SHOULD GO TO self.set_files(), see implementation in terachem
with open(os.path.join(self.local_path, 'geo.xyz'), 'w') as f:
f.write(xyz_to_str(self.species.get_xyz()))
self.additional_files_to_upload.append({'file_name': 'geo',
'source': 'path',
'make_x': False,
'local': os.path.join(self.local_path, 'geo.xyz'),
'remote': os.path.join(self.remote_path, 'geo.xyz')})
# make the m.x file executable
self.additional_files_to_upload.append({'file_name': 'm.x',
'source': 'input_files',
'make_x': True,
'local': 'onedmin.molpro.x',
'remote': os.path.join(self.remote_path, 'm.x')})
self.additional_files_to_upload.append({'file_name': 'qc.mol', 'source': 'input_files', 'make_x': False,
'local': 'onedmin.qc.mol',
'remote': os.path.join(self.remote_path, 'qc.mol')})
Add to set_file_paths():
self.local_path_to_lj_file = os.path.join(self.local_path, 'lj.dat')
Contributor guide
No contributing guide indexed for this repository
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 by locating Job's set_files() and set_file_paths() methods, then compare the existing TeraChem implementation referenced in the issue. The adapter is done when it handles the listed OneDMin files and defines the lj.dat local path; no tests or specific files are named in the issue.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100