ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
ARC Directory Confusion
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
I keep getting errors for every TS like the below. ARC seems to expect the TS files to be in the Species directory, but it puts them in the separate TSs directory. So far copying over the folders from the TSs directory to the Species folder every time this happens seems to get around this.
Traceback (most recent call last):
File "/Users/mattjohnson/RMGCODE/ARC/arc/job/ssh.py", line 196, in download_file
localpath=local_file_path)
File "/opt/anaconda3/envs/arc_env/lib/python3.7/site-packages/paramiko/sftp_client.py", line 801, in get
with open(localpath, "wb") as fl:
FileNotFoundError: [Errno 2] No such file or directory: '/Users/mattjohnson/RMGCODE/ARC/Projects/explorer2/calcs/Species/TS2/composite_a3412/output.out'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "../../ARC.py", line 69, in <module>
main()
File "../../ARC.py", line 65, in main
arc_object.execute()
File "/Users/mattjohnson/RMGCODE/ARC/arc/main.py", line 564, in execute
fine_only=self.fine_only,
File "/Users/mattjohnson/RMGCODE/ARC/arc/scheduler.py", line 461, in __init__
self.schedule_jobs()
File "/Users/mattjohnson/RMGCODE/ARC/arc/scheduler.py", line 555, in schedule_jobs
successful_server_termination = self.end_job(job=job, label=label, job_name=job_name)
File "/Users/mattjohnson/RMGCODE/ARC/arc/scheduler.py", line 836, in end_job
job.determine_job_status() # also downloads output file
File "/Users/mattjohnson/RMGCODE/ARC/arc/job/job.py", line 1348, in determine_job_status
self._check_job_ess_status() # populates self.job_status[1], and downloads the output file
File "/Users/mattjohnson/RMGCODE/ARC/arc/job/job.py", line 1442, in _check_job_ess_status
self._download_output_file() # also downloads the check file and orbital file if exist
File "/Users/mattjohnson/RMGCODE/ARC/arc/job/job.py", line 1238, in _download_output_file
ssh.download_file(remote_file_path=remote_file_path, local_file_path=self.local_path_to_output_file)
File "/Users/mattjohnson/RMGCODE/ARC/arc/job/ssh.py", line 200, in download_file
raise ServerError(f'Could not download file {remote_file_path} from {self.server}. ')
arc.exceptions.ServerError: Could not download file runs/ARC_Projects/explorer2/TS2/composite_a3412/input.log from c3ddb01.
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 with arc/job/ssh.py, especially download_file, then trace the local path from arc/job/job.py's _download_output_file and the scheduler call sites shown in the traceback. Reproduce the Species versus TSs directory mismatch and confirm that output files download to the expected Species path without manually copying folders.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 28/100