CrNiP - 1st test for the new folder structure #6
Conversation
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
lang-m
force-pushed
the
new-dataset-CrNiP
branch
from
6d36f35 to
6bd3f2f
Compare
lang-m
force-pushed
the
new-dataset-CrNiP
branch
from
6bd3f2f to
be2a577
Compare
lang-m
reviewed
Dec 15, 2025
| do_ralloy 0 | ||
| Mensemble 1 | ||
| tseed 4499 | ||
| maptype 3 |
Member
There was a problem hiding this comment.
@avishina What is the meaning of maptype 3? The UppASD documentation only explains types 1 and 2:
For 1=coordinates the coordinates are given in Cartesian or direct coordinates (see posfiletype).
For 2 the coordinates of a coupling vector are implicitly given by specifying that the coupling links atom with atom (for an example, see dm).
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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Outdated suggestions cannot be applied.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.
CrNiP, new file structure, but missing the intrinsic_properties.yaml