Module for reading grid from file #46
Merged
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Outdated suggestions cannot be applied.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.
Is this pull request associated with an issue(s)?
No.
Description
This PR adds a module that can read a DFT quadrature grid from a file. The module ignores the input molecule and simply reads the grid, i.e., the module does NOT assert that the grid makes sense for the input molecule.
At present, this module is primarily intended as a workaround for not being able to easily get the final integration grid from GauXC. Down the road, it may prove useful for checking grid correctness or allowing people to brute-force use custom grids.
TODOs
None assuming it passes CI.