Merge release 2 #283
Merged
Merge release 2 #283
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
* clean up/reorganize main.cc * use shared_ptr in class MGmol
* Add possible periodic dimensions to xyz2in.py
* Exit with failure if density off by more than 2% * adapt SiH4 test to catch that * fix bug in DFTsolver that was leading to wrong density
* add example driver, showing use of MGmol as a force/energy computational engine * clean up related functions in class Ions
Previously, the wrong eigenvalues (0) were printed out because eigenvalues outside solver were not up-to-date.
* Atomic potentials were not updated when atomic positions were changed * Added test to make sure energies and forces are the same after positions move by one mesh spacing
* use specified initial conditions for wavefunctions
* use specified wavefunctions as solution, with unknown DM
* have them work in debug mode too
dreamer2368
force-pushed
the
merge_release2
branch
2 times, most recently
from
11f9e10 to
23ea497
Compare
|
Ooops... I should not have merged the previous one? |
dreamer2368
force-pushed
the
merge_release2
branch
from
23ea497 to
9b030d3
Compare
I think it should be fine. I updated |
jeanlucf22
approved these changes
Oct 15, 2024
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Outdated suggestions cannot be applied.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.
Merge release branch into ROMFPMD, from PR #277 to PR #281 . While PR #248 ~ #275 are included in the commit history, they are already merged via PR #276 and they do not have any effective change here.