conformer search with solvation effect#737
Open
JintaoWu98 wants to merge 11 commits into
Open
Conversation
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)
github-actions
Bot
added
Module: Conformers
Module: Main
Module: Scheduler
Module: Species
labels
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #737 +/- ##
==========================================
- Coverage 73.82% 73.68% -0.14%
==========================================
Files 99 99
Lines 27346 27406 +60
Branches 5717 5727 +10
==========================================
+ 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 Harness. 🚀 New features to boost your workflow:
|
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.
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
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.