Closed SimonEnsemble closed 5 years ago
Changes Missing Coverage | Covered Lines | Changed/Added Lines | % | ||
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src/Grid.jl | 80 | 84 | 95.24% | ||
<!-- | Total: | 81 | 85 | 95.29% | --> |
Files with Coverage Reduction | New Missed Lines | % | ||
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src/Grid.jl | 7 | 91.37% | ||
<!-- | Total: | 7 | --> |
Totals | |
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Change from base Build 187: | 0.2% |
Covered Lines: | 832 |
Relevant Lines: | 950 |
thanks @Surluson. fixed. the default value for energy_tol
is sort of subjective and depends on how rigorously you want to exclude MOFs that have some sort of diffusion limitation. I think 10 kT is a good default for the energy that is considered a barrier. e.g. 15 kT was used here, but there is not a rigorous justification of it to my knowledge.
@Surluson here is my implementation of the flood fill algo, segmentation, and blocking of inaccessible pockets. some tests were added to
grid_tests.jl
andhenry_tests.jl