Old orchard #7
Open
Old orchard #7
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
… print lines for gpaw_tasks and pyscf_tasks
… GP training process, as implemented in commits 34ec1a and fc7018 in the 'for-sc-cider' branch.
…passed to the dftd4.pyscf.energy function in both non-CIDER and CIDER modes
…lc'].get('xc') is None during CIDER calculations, causing get_damping_param(None) to raise an error
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Outdated suggestions cannot be applied.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.
Delete only_dfj in density_fit in pyscf_caller.py
Keep spin and charge from previous calc in SCFCalcFromRestart
Replace the way gpaw_caller set kpts that was hard-coded and Add some print lines for gpaw_tasks and pyscf_tasks
Add how the branch 'for-sc-cider' introduces the omega feature in the GP training process, as implemented in commits 34ec1a and fc7018 in the 'for-sc-cider' branch.
Added print functions to the DFTD4 section to check the xc parameter passed to the dftd4.pyscf.energy function in both non-CIDER and CIDER modes
Modified the DFTD4 print section in pyscf_caller because settings['calc'].get('xc') is None during CIDER calculations, causing get_damping_param(None) to raise an error