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Obscure TypeError when supplying unused kwargs to Gsolv

bug

Status: Open.

#273 In Becksteinlab/MDPOW;

· a-ws-m opened on Sep 4, 2023

setting different temperature in MDP files leads to incorrect free energies

analysis

bug

configuration

help wanted

Status: Open.

#266 In Becksteinlab/MDPOW;

· orbeckst opened on Aug 18, 2023

Suppress matplotlib or seaboarn incomplete figure output when using dihedrals workflow in Jupyter notebook

Status: Open.

#260 In Becksteinlab/MDPOW;

· cadeduckworth opened on Jul 3, 2023

dihedrals workflow violin plot hue order

Status: Open.

#259 In Becksteinlab/MDPOW;

· cadeduckworth opened on Jul 3, 2023

Create MDPOW Project Analysis Output Manifest DataFrame/CSV

workflows

Status: Open.

#244 In Becksteinlab/MDPOW;

· cadeduckworth opened on Mar 31, 2023

change pytest fixture scopes to 'session' and add tmpdir methods if required

refactoring

testing

Status: Open.

#235 In Becksteinlab/MDPOW;

· cadeduckworth opened on Feb 1, 2023

Finish documentation for workflows/dihedrals automation tutorial notebook (ipynb)

docs

workflows

Status: Open.

#232 In Becksteinlab/MDPOW;

· cadeduckworth opened on Jan 20, 2023

·  

1.0

Implement the new solvents (cyclohexane, toluene) in all scripts

Status: Open.

#231 In Becksteinlab/MDPOW;

· iorga opened on Jan 20, 2023

·  

1.0

Add documentation for settings in the yml file

docs

Status: Open.

#209 In Becksteinlab/MDPOW;

· VOD555 opened on Jun 22, 2022

update example runinput.yml file from docs

docs

Status: Open.

#206 In Becksteinlab/MDPOW;

· orbeckst opened on Apr 1, 2022

update docs and README to use GitHub Discussions for questions

docs

Status: Open.

#205 In Becksteinlab/MDPOW;

· orbeckst opened on Apr 1, 2022

merge master and develop into main

refactoring

Status: Open.

#204 In Becksteinlab/MDPOW;

· orbeckst opened on Jan 4, 2022

·  

1.0