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Outdated suggestions cannot be applied.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.
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Added cjson.py which can be used to read cjson #1360
Added cjson.py which can be used to read cjson #1360
Changes from all commits
84588cf
5d8044a
5b81016
01c70a8
475933b
e729f50
3b81c7e
File filter
Filter by extension
Conversations
Jump to
There are no files selected for viewing
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
I think we want both a method to get an array of coordinates and set the data["atoms"]["coords"]["3d"] from an array of (-1, 3) coordinates.
If you want to add this method (which returns coordinates + atomic number), I'd want to also see:
data["atoms"]["elements"]["number"]
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Ok, I will add all these functions shortly.
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
@ghutchis can you please help me with the format for input array of coordinates and elements for set_atoms_coordinates.
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Why? Shouldn't you just return the
element_coords
array?There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Ok! I got this, actually we can return the array too, but earlier in the you told (#712 (comment) point 2) to return the cjson so I have to make it into dictionary element as Cjson interconversion is python dictionaries.
I have a idea that I should return the array and make private to_cjson() fun public which would take array or list as input and convert it into cjson