Automatically load MW and charge in MCAS #1246
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…func that returns mw with units
adam-a-a
requested review from
veccp,
lbibl,
avdudchenko,
kurbansitterley,
hunterbarber and
ElmiraShamlou
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## main #1246 +/- ##
==========================================
- Coverage 94.28% 94.27% -0.01%
==========================================
Files 357 357
Lines 35894 35918 +24
==========================================
+ Hits 33841 33863 +22
- Misses 2053 2055 +2 ☔ View full report in Codecov by Sentry. |
veccp
reviewed
Dec 12, 2023
| ): | ||
| m[0].fs.properties = MCASParameterBlock( | ||
| solute_list=["Na_+", "Cl_-", "N"], | ||
| mw_data={"H2O": 0.018, "Na_+": 0.023, "Cl_-": 0.0355, "N": 0.01}, |
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minor observation - mw for N is 0.014
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True - although I wasn't too careful when doing this since the tests are really intended to test functionality rather than true values (in these particular instances).
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Fixes/Resolves:
Summary/Motivation:
This PR allows the user to now skip the step of entering MW and charge data for solutes---assuming they follow proper naming convention. If a name doesn't line up with what is expected, the user could manually enter data for those solutes but skip for more typical solute names (e,g,,
"Na_+"and similar ions can be handled without a problem, but"target_ion"wouldn't turn up search results).Changes proposed in this PR:
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