deepmodeling / deepmodeling/dpti
Unexpected behavior | TI condition overwritten when submitting several different TI paths in the same working directory
- Dominant language
- Python
- Stars
- 42
- Forks
- 27
- PR merge metrics
- No merged PRs in 30d
Description
Current behavior:
1) json files controlling MD inputs is requested to have default names, and only one working json is permitted for each step of the workflow
2) dpti would automatically mkdir the sub-directory as `condition-of-the-TI-staritng-point` under the current work directory, according to the condition in `FreeEnergy.json`, **when user triggering the workflow (step `all_start_check`)**;
All input output files required by this TI_path would be collected into this sub-directory;
Distinguishable sub-directories would present **if multiple TI_paths are triggered by the user in minutes (after revising all json files) under the same working directory**
3) steps `NPT`,`NVT` and `HTI` all read their conditions from the corresponding json files **when the user triggering the workflow (step `all_start_check`)**
4) Instead, `TI` condition did not read from the `ti.x.json` until the moment the workflow processes to `TI_start`, which moment could be hours latter since the user triggered the workflow, and at that moment `ti.x.json` has already been revised to fit the last TI_path.
--->
**As a result, MD conditions in `TI` for all TI_paths are actually those for the last TI_path**
Expectation from current behavior:
1), 2) and 3) suggest users that `all_start_check` (as written by its name) check and freeze all conditions in all json files, and would organize input/output files in an well distinguishable way;
It should be safe to revise-then-submit-other-TI_paths under the same working directory;
4) is unexpected, inconsistent with other behaviors and would lead to severe problem if users did what mentioned above.
Temporary workaround:
submit only one TI_path in one working directory
Contributor guide
No contributing guide indexed for this repository
Research direction
Start by tracing the workflow from `all_start_check` to `TI_start`, focusing on when `FreeEnergy.json` and `ti.x.json` are read and how TI-path directories are named. Compare this with the NPT, NVT, and HTI condition handling. Done means separate TI paths retain the conditions and input/output files selected at submission, even when later paths revise the JSON files.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100