Fix example CIF files#19
Open
vaitkus wants to merge 6 commits into
Open
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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
This set of changes to the example CIF files mostly deals with syntactic issues and straightforward correction to the data names. However, please still review before merging.
Also, there were several syntactic issues which I was unsure on how you would like to be fixed. Your comments on these issue would be appreciated.
1. Examples/02_Org_Multi_Stoich/structure_ranking_methods.cif
Data item
_forcefield.long_range_electrostaticappears twice with differing values. The same data item mus appear only once in a data block.2. Examples/03_Org_ROY/structure_ranking_methods.cif
In both data blocks, data item
_forcefield.long_range_electrostaticappears twice with differing values. The same data item mus appear only once in a data block.3. Examples/03_Org_ROY/structures.cif
Each data block name is followed by two values "New" and a space group symbol, e.g.:
data_0001_Y_Energy_0.000_Density_1.5366 New: P21/n.Unfortunately, this is not valid CIF syntax. Should the "New: P21/n" part be:
a) Removed.
b) Commented out.
c) Made part of the block name, e.g.
data_0001_Y_Energy_0.000_Density_1.5366_New:_P21/nDoes any of these approaches look suitable?
Feel free to modify the files directly in this PR or just let me know how should I resolve these cases.