get_cohesive_energy() added to MPRester() and other updates#1241
Merged
shyuep merged 24 commits intomaterialsproject:masterfrom Aug 16, 2018
CifLord:more_misc_updates
Merged
get_cohesive_energy() added to MPRester() and other updates#1241shyuep merged 24 commits intomaterialsproject:masterfrom CifLord:more_misc_updates
shyuep merged 24 commits intomaterialsproject:masterfrom
CifLord:more_misc_updates
Conversation
added 24 commits
July 11, 2018 21:24
…into metallic_radius
…into more_misc_updates
…, makes it more efficient. Also bug in set_all_variables()
…into more_misc_updates
…lso no testing of plots
…into more_misc_updates
…oms on the same layer
1 task
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Added missing metallic radii to periodic table. See:
http://www.wiredchemist.com/chemistry/data/metallic-radii
WulffShape objects now returns total number of corners and edges on the shape. Useful for studies into nanoparticle catalysis.
Minor changes to surface_analysis.py to make it less dependent on sympy
get_entries() from MPRester() has the option to sort entries by e_above_hull. (For a future update, do we want to have an option to sort the entries in such a way that the experimentally known ground state is first in the list of entries?
MPRester() has get_cohesive_energy() method. Takes in a mpid and can return cohesive energy per formula unit or per atom.
Made symmetrically_remove_atoms() and symmetrically_add_atoms() to Slab class.