This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
This pull request introduces 3 alerts and fixes 22 when merging f1fa1ec747dba49bdfd10e519f1e04f5a1b09d6e into 54579e52be26605612d6afcab89c5d3c34139fe5 - view on LGTM.com
new alerts:
2 for Variable defined multiple times
1 for Unused import
fixed alerts:
4 for Unused local variable
4 for Unused import
4 for Wrong number of arguments in a call
3 for Wrong name for an argument in a call
3 for Suspicious unused loop iteration variable
2 for Redundant assignment
1 for Unreachable code
1 for Module is imported with 'import' and 'import from'
Description
This branch should help for future endeavors on deciding, when which step is required and tries to update the code.
Todos
Notable points that this PR has either accomplished or will accomplish.