Work In Progress: Dev ase calculator#29
Closed
stenczelt wants to merge 17 commits intoZimmermanGroup:masterfrom
Closed
Work In Progress: Dev ase calculator#29stenczelt wants to merge 17 commits intoZimmermanGroup:masterfrom
stenczelt wants to merge 17 commits intoZimmermanGroup:masterfrom
Conversation
Open
craldaz
added a commit
that referenced
this pull request
Jun 8, 2021
Member
|
This is now merged, I didn't see it until I merged some other code so I had to do a bit of work to handle the conflicts. |
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Here is a little more done on the ASE interface, allowing any calculator to be used by import name from the cli as well.
There is some more to be done, I would like to write a class that can perform GSM with ASE Atoms objects given to it. For this, I have refactored the main wrapper to be more modular and updated the imports in it.
On the side, there are a lot of funny imports in this package that manipulate the path. I would assume that is just an old artefact, since there is a much better way to do it with
from . import ...andpackage.foo.barimports. I am happy to fix the imports for you in all places and remove the uglysys.path.append(path.dirname( path.dirname( path.abspath(__file__))))imports.