Solution: add default_diffusion_coeff #101
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Bumps [cryptography](https://github.com/pyca/cryptography) from 41.0.7 to 42.0.0. - [Changelog](https://github.com/pyca/cryptography/blob/main/CHANGELOG.rst) - [Commits](pyca/cryptography@41.0.7...42.0.0) --- updated-dependencies: - dependency-name: cryptography dependency-type: direct:production ... Signed-off-by: dependabot[bot] <[email protected]>
Bumps [codecov/codecov-action](https://github.com/codecov/codecov-action) from 3 to 4. - [Release notes](https://github.com/codecov/codecov-action/releases) - [Changelog](https://github.com/codecov/codecov-action/blob/main/CHANGELOG.md) - [Commits](codecov/codecov-action@v3...v4) --- updated-dependencies: - dependency-name: codecov/codecov-action dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]>
Bumps [fastapi](https://github.com/tiangolo/fastapi) from 0.108.0 to 0.109.1. - [Release notes](https://github.com/tiangolo/fastapi/releases) - [Commits](fastapi/fastapi@0.108.0...0.109.1) --- updated-dependencies: - dependency-name: fastapi dependency-type: direct:production ... Signed-off-by: dependabot[bot] <[email protected]>
Bumps [starlette](https://github.com/encode/starlette) from 0.32.0.post1 to 0.36.2. - [Release notes](https://github.com/encode/starlette/releases) - [Changelog](https://github.com/encode/starlette/blob/master/docs/release-notes.md) - [Commits](encode/starlette@0.32.0.post1...0.36.2) --- updated-dependencies: - dependency-name: starlette dependency-type: direct:production ... Signed-off-by: dependabot[bot] <[email protected]>
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #101 +/- ##
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- Coverage 80.30% 80.17% -0.13%
==========================================
Files 10 10
Lines 1447 1448 +1
Branches 252 252
==========================================
- Hits 1162 1161 -1
- Misses 250 251 +1
- Partials 35 36 +1 ☔ View full report in Codecov by Sentry. |
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Summary
Solution: new kwargdefault_diffusion_coeffwhich allows the user to specify a value to usewhen a species diffusion coefficient is missing from the database. By default, the value for NaCl
salt (1.61e-9 m2/s) is used. This is important for conductivity and transport number calculations,
which perform weighted summations of diffusion coefficients over every species in the solution.
Previously, species with missing diffusion coefficients would be excluded from such calculations,
possibly resulting in inaccuracies, particularly after calling
equilibrate(), which oftengenerates charged complexes such as NaSO4- or MgCl+.