Fix label in NEBAnalysis#4473
Merged
shyuep merged 12 commits intomaterialsproject:masterfrom Aug 13, 2025
Merged
Conversation
Contributor
Author
|
@Asif-Iqbal-Bhatti fixed A few small issues with your script though:
Something like this should work (if you don't debug): import matplotlib.pyplot as plt
from pymatgen.analysis.transition_state import NEBAnalysis
neb_analysis = NEBAnalysis.from_dir("neb_plot_data", zero_slope_saddle=True)
ax = neb_analysis.get_plot(normalize_rxn_coordinate=False)
plt.show() |
|
okay thank you for fixing. |
Member
|
Thanks,. |
Contributor
Author
|
No problem |
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
3 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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
To close #4465
globnow would use exact match first (['path_1_Li_sv2004_test/00/POSCAR.xyz', 'path_1_Li_sv2004_test/00/POSCAR', 'path_1_Li_sv2004_test/00/POSCAR.vasp'])pymatgen/src/pymatgen/analysis/transition_state.py
Line 261 in f01009c
spline_optionsdict with boolean flagzero_slope_saddleas there's only one boolean config available:pymatgen/src/pymatgen/analysis/transition_state.py
Line 70 in f01009c
Before:
Now:
