ZnTrack Nodes #254
Merged
ZnTrack Nodes #254
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
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
M-R-Schaefer
reviewed
Apr 5, 2024
apax/nodes/md.py
Outdated
Comment on lines
43
to
65
| # def post_init(self): | ||
| # if not self.state.loaded: | ||
| # dict_supplied = self.md_parameter is None | ||
| # file_supplied = self.md_parameter_file is None | ||
|
|
||
| # if dict_supplied and file_supplied: | ||
| # raise TypeError("Please specify either an input dict or a file") | ||
| # elif not dict_supplied and not file_supplied: | ||
| # raise TypeError( | ||
| # "Can not train apax model without a parameter dict or file" | ||
| # ) | ||
| # else: | ||
| # log.info( | ||
| # "Please keep track of the parameter file with git, just like the" | ||
| # " params.yaml" | ||
| # ) | ||
|
|
||
| # if not isinstance(self.model, Apax): | ||
| # raise TypeError( | ||
| # "Performing simulations with JaxMD requires a apax model Node" | ||
| # ) | ||
|
|
||
| # self.data = utils.helpers.get_deps_if_node(self.data, "atoms") |
There was a problem hiding this comment.
should this be removed?
There was a problem hiding this comment.
still testing, but probably yes. Id vote to only support Apax(data: ase.Atoms)and remove support forApax(data: zntrack.Node)` - what do you think?
There was a problem hiding this comment.
After that it would only be possible to use Apax(AddData.atoms) but not Apax(AddData), right?
Seems fine
M-R-Schaefer
reviewed
Apr 5, 2024
M-R-Schaefer
approved these changes
Apr 5, 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.
Move and adapt the ZnTrack Nodes from IPSuite directly into the apax package.
Missing
BALwhich requires the selection base class from IPSuite.