Add KS2022 Random Solution Featurization #10
Merged
Conversation
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
…hanging the result
…., BCC) and a Composition; then it iteratively extends it with random occupancy until the feature vector and composition converge onto stable values
…ike they are coming from plotly and there is a fix coming for that soon
…e function as a whole
…added parallel profiling to report ranges of values to CSV, allowing one to observe statistics of values across different runs
…KS2022 values for a 6 component BCC HEA (Cr12.8 Fe12.8 Co12.8 Ni12.8 Cu12.8 Al35.9) profiling case (representing typical-worst-case scenario)
…ed for BCC HEA (see previous commit) are consistent with what was observed across 50 cases and (2) verifying all profiling cases run correctly
…ion module import
…rameter to disable it
# Conflicts: # pysipfenn/core/pysipfenn.py
Update RS branch
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## main #10 +/- ##
==========================================
+ Coverage 92.61% 93.63% +1.01%
==========================================
Files 16 16
Lines 1814 1649 -165
==========================================
- Hits 1680 1544 -136
+ Misses 134 105 -29
☔ View full report in Codecov by Sentry. |
|
…al instability error which occurred occasionally
jwsiegel2510
approved these changes
Nov 1, 2023
jwsiegel2510
approved these changes
Nov 1, 2023
jwsiegel2510
approved these changes
Nov 1, 2023
jwsiegel2510
approved these changes
Nov 1, 2023
jwsiegel2510
approved these changes
Nov 1, 2023
jwsiegel2510
approved these changes
Nov 1, 2023
jwsiegel2510
approved these changes
Nov 1, 2023
jwsiegel2510
approved these changes
Nov 1, 2023
jwsiegel2510
approved these changes
Nov 1, 2023
jwsiegel2510
approved these changes
Nov 1, 2023
jwsiegel2510
approved these changes
Nov 1, 2023
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.
This PR adds KS2022 Random Solution Featurizer
pysipfenn/descriptorDefinitions/KS2022_randomSolutions.py, which allows users to (1) take a structure (or its prototype) and a desired chemical composition, then (2) create a small supercell (acting as a batch of sites), and finally (3) keep "expanding" the set of supercells, while calculating all KS2022 features, until all of them converge onto stable values.Additionally, it: