Reactive flux (updated PR)#924
Merged
dwhswenson merged 2 commits intoDec 23, 2020
Merged
Conversation
- Class ReactiveFluxSimulation added in pathsimulators/reactive_flux.py. - Class ReactiveFluxAnalysis added in analysis/reactive_flux_analysis.py. - Class NonCanonicalConditionalSequentialMover added in pathmover.py. - Class NonCanonicalConditionalSequentialMoveChange added in movechange.py. - Example IPython notebook added: examples/misc/reactive_flux.ipynb. - Nosetests added: class TestReactiveFluxSimulation in tests/test_pathsimultor.py - Nosetests added: class TestReactiveFluxAnalysis in tests/test_reactive_flux_analysis.py - Classes added in __init__.py.
Closed
dwhswenson
approved these changes
Dec 23, 2020
dwhswenson
left a comment
Member
There was a problem hiding this comment.
Sorry for the long delay; looks good to me! Actually, the example looks very good -- I like it!
Merged
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
This is an updated version of the previous pull request #683 and provides the reactive flux method in OPS. Compared to the last commit of the old pull request (https://github.com/singraber/openpathsampling/tree/reactive_flux) the following changes were introduced:
The changes in this pull request are licensed under the MIT license.