Type checking #277
Merged
Type checking #277
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
…ing (duartegroup#202) * make autode compatible with windows: replace multiprocessing with joblib and loky * remove comment autode/utils.py * check total memory in utils * use loky for parallel processing * loky context is used for better handling of parallelisation * fixes for timeout wrapper in POSIX * use class instances instead of class attributes for Config * pass parent Config state into child processes * keep default timeout wrapper, also add new wrapper * separate parallelisation scheme for windows, restore default for linux/mac * fix test_config_in_worker_proc for posix * codecov on windows * add tests for config copy * change config implementation for updating in worker process * add context manager for temporary config, minor fix in experimental timeout for windows * add tests for context manager * use bash for installing xtb in CI runner * add tests for cleanup after timeout * exclude setup.py from codecov * make config picklable and easily readable * add test and minor fixes * move xtb install script to .github/scripts * use temporary_config for test_utils.py * update changelog and contributor list * resolve conflicts with v1.4.0 Co-authored-by: Tom Young <39765193+t-young31@users.noreply.github.com>
shoubhikraj
reviewed
Jun 12, 2023
shoubhikraj
reviewed
Jun 12, 2023
shoubhikraj
reviewed
Jun 12, 2023
shoubhikraj
reviewed
Jun 12, 2023
shoubhikraj
reviewed
Jun 12, 2023
shoubhikraj
reviewed
Jun 15, 2023
shoubhikraj
reviewed
Jun 19, 2023
shoubhikraj
reviewed
Jun 25, 2023
shoubhikraj
reviewed
Jun 27, 2023
| @@ -198,7 +202,7 @@ def _step(self) -> None: | |||
| self._coords = self._coords + step | |||
|
|
|||
| step_size = np.linalg.norm( | |||
| self._coords.to("cart") - self._history.penultimate.to("cart") | |||
| self._coords.to("cart") - self._history.penultimate.to("cart") # type: ignore | |||
There was a problem hiding this comment.
Does this cause problems with subtraction of valuearray types?
There was a problem hiding this comment.
yeah – to doesn't return a specific enough type 😕
If I were writing it again I think explicit to_cartesian methods etc. would be better
shoubhikraj
reviewed
Jun 27, 2023
shoubhikraj
reviewed
Jun 28, 2023
shoubhikraj
approved these changes
Jul 2, 2023
| @@ -40,7 +40,7 @@ jobs: | |||
|
|
|||
| - name: Install | |||
| run: | | |||
| conda install \ | |||
| mamba install \ | |||
There was a problem hiding this comment.
Why switch from conda to mamba sorry, I don't understand
There was a problem hiding this comment.
just to make the dependency resolution faster. install was taking 20 minutes, and I'm impatient!
https://github.com/duartegroup/autodE/actions/runs/5432666711/jobs/9879860668
(would be awesome if we could get rid of some of them..)
shoubhikraj
reviewed
Jul 3, 2023
shoubhikraj
approved these changes
Jul 3, 2023
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.
Resolves #237
TODO
Checklist