Improvements to the way failures are handled and state saving #44
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…f multi_component_hydrogen_bond_propensity_report.py
…to save the state of the MCHBP. This was done so a report can be compiled even if the software crashes. This will allow for example stopping the software and re-running it and skipping the already calculated regressions.
Alex-AMC
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Oct 3, 2023
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pmbulit
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Oct 3, 2023
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Kudos, SonarCloud Quality Gate passed!
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pmbulit
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Oct 3, 2023
Alex-AMC
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Oct 3, 2023
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I didn't get the branch check. Did I do something wrong? |
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@Luke2Sky don't worry. This is something we will be changing soon, but for now, we will try to merge the changes as they are :) |
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This pull request aims to improve how unexpected process stopping in multi_component_hydrogen_bond_propensity_report.py loses all progress made. This happens when the computer in which it is being run is unexpectedly shutdown or when the script uses too much memory. I also listed the coformers for which there is a failure in the file failures.txt. This improvement is not enough for a new script based in MCHBP. This was tested with HXACAN28 and 3 coformers that we are using in LaMuCrEs-IFSC-USP. It also worked in a longer test with 90 coformers for a specific molecule we are working with.