-
Notifications
You must be signed in to change notification settings - Fork 227
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
Save and parse Arkane species with all statmech properties using YAML format #1402
Merged
Changes from all commits
Commits
Show all changes
16 commits
Select commit
Hold shift + click to select a range
02f75f1
Changed reserved word `string` in Arkane
alongd 527e96d
Correct numpy import and usage in arkane.thermo
alongd de322dd
Added pyYAML to environment .yml files
alongd f6469f7
Added the RMGObject parent class
alongd 0e3c2c1
Added as_dict() and make_object() methods to quantity
alongd d1955e1
Added the RMGObject Extension to setup.py
alongd 158bd19
Set different classes to inherit from RMGObject
alongd 8733751
Added as_dict() and make_object() methods to NASA and Wilhoit
alongd c0b4e98
Set Graph to inherit from `object`
alongd 7f4fd4f
Dumpt statmech `self.quantum` into YAML files as well
alongd 7ffbd69
Added the ArkaneSpecies class
alongd d608349
Dump and parse YAML files in Arkane
alongd e8f9cce
Added TestArkaneSpecies
alongd ed76ec1
Modified the C2H4 and C2H6 examples to generate .yml files
alongd dd323d0
Added the C2H6_from_yaml Arkane example
alongd 4c77d09
Modifications to Arkane's documentation
alongd File filter
Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
There are no files selected for viewing
This file contains 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
This file contains 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
This file contains 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
Oops, something went wrong.
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.
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.
Question: If you manually remove the extra line breaks, are the multi-line strings parsed correctly when reading?
Assuming that does work correctly, it might be easier to dump to a variable and then remove extra line breaks before writing to file.
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.
Thanks for the link above to the solution on stackoverflow re extra line breaks. The solution there uses a string representer, but we no longer use those since we don't
evaluate
any more. I'll implement your suggestion here.