CP2K forces parser in new 2025 format#538
Merged
atztogo merged 1 commit intophonopy:developfrom Apr 13, 2025
Merged
Conversation
Member
|
The test failure doesn't come from this PR. Thanks @ladyteam. |
This was referenced Jul 15, 2025
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Check of CP2K force files version is based on header and footer strings 'FORCES| Atomic forces', 'FORCES| Total atomic force'. If both persist we consider the calculations were made using CP2K 2025 version and above.
The forces are parsed using 'FORCES| Atom x' magic word passed to iter_collect_forces() function.
The function parse_set_of_forces now check the version and call parse_set_of_forces2025 or parse_set_of_forces2024 depending is the forces are in new or old format. More strings in code but looks safer in case developers of CP2K decide to change force file format again in 2026.