Dataset: don't scale non-default units #470
Merged
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
mattwelborn
commented
Nov 7, 2019
| for column in self.df.columns: | ||
| try: | ||
| self.df[column] *= constants.conversion_factor(self._column_metadata[column]["units"], value) | ||
| if self._column_metadata[column]["units"] != self._units: |
There was a problem hiding this comment.
there might be a better way to check this to not trigger on "kcal/mol" != "kcal / mol"
There was a problem hiding this comment.
>>> qcel.constants.Quantity('kcal/mol') == qcel.constants.Quantity('kcal / mol')
True
>>> qcel.constants.Quantity('kcal/mol') != qcel.constants.Quantity('kJ / mol')
TrueThere was a problem hiding this comment.
Or more concrete:
>>> q1 = qcel.constants.Quantity('kcal/mol')
>>> q2 = qcel.constants.Quantity('kilocalorie / mole')
>>> q1 == q2
True
dgasmith
approved these changes
Nov 8, 2019
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Outdated suggestions cannot be applied.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.
Description
This PR fixes a bug in Dataset which caused data columns whose units do not match those of the dataframe to be incorrectly scaled. For example, in a dataset whose
default_driveris energy but which contains a contributed values column of dipole moments, settingself.units = "hartree" (fromself.units="kcal/mol"`) would cause the dipole moments to be scaled by 1/627.Status