Q-Chem initial_hessian handling #3346
Draft
Conversation
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
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
# Conflicts: # pymatgen/io/qchem/sets.py
janosh
added
enhancement
janosh
force-pushed
the
master
branch
2 times, most recently
from
3c23114 to
36e289c
Compare
janosh
force-pushed
the
master
branch
4 times, most recently
from
d725325 to
dca98be
Compare
|
was this accidentally left in draft mode? |
janosh
force-pushed
the
master
branch
2 times, most recently
from
e3fbc67 to
41e6d99
Compare
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Outdated suggestions cannot be applied.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.
Small change to sets.py to better handle initial hessian for new geometry optimizer
Still need to add a test to go along with it