ReactionMechanismGenerator / ReactionMechanismGenerator/ARC

Add OneDMin

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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

  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

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

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