conformer search with solvation effect #737
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The new added function get_force_field_energies_solvation is created to find conformers considering solvation effect. It opens a subprocess to run multi_species opt job with solvent over the conformers from the RDkit conformers (without solvent)
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Module: Conformers
Module: Main
Module: Scheduler
Module: Species
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #737 +/- ##
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- Coverage 73.82% 73.68% -0.14%
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Files 99 99
Lines 27346 27406 +60
Branches 5717 5727 +10
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+ Hits 20187 20195 +8
- Misses 5733 5782 +49
- Partials 1426 1429 +3
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
Add log information for conformer with solvation spawned from the subprocess
This allows us to launch more opt jobs with smaller amount of conformers individually and parallelly, to speed up the process.
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The new added level of theory and other features allow us to find conformers considering solvation effect.
It includes opening a subprocess to run multi_species opt job with solvent over the conformers from the RDkit conformers (without solvent), followed by designated post processes.