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Solution: add automatic charge balancing and other misc improvements #151
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #151 +/- ##
==========================================
+ Coverage 81.84% 82.24% +0.39%
==========================================
Files 9 9
Lines 1482 1470 -12
Branches 321 321
==========================================
- Hits 1213 1209 -4
+ Misses 226 220 -6
+ Partials 43 41 -2 ☔ View full report in Codecov by Sentry. |
rkingsbury
changed the title
testing: tmpdir -> tmp_path
Solution: add automatic charge balancing and other misc improvements
Jul 26, 2024
need to wait for next monty release
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[1.1.0] - 2024-07-27
Fixed
equilibrate
: Fixed a bug that could cause anAttributeError
when pH was used for chargebalancing.
size.radius_ionic
was missing units forNi[+2]
andCr[+3]
. Correct units have been added.Added
Solution
: New automatic charge balancing method will automatically identify the majority (highest concentration)cation or anion as appropriate (depending on the charge balance) for charge balancing. To use this mode, set
balance_charge='auto'
when instantiating aSolution
.Changed
Solution.add_amount
: This method will now add solutes that are absent from the Solution. Previously, calling, e.g.,add_amount('Na+', '1 mol')
on aSolution
that did not contain any sodium would result in an error. A warningis logged if the method has to add a new solute.
pre-commit autoupdate
tmpdir
totmp_path
text fixture.