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29 Open 135 Closed
29 Open 135 Closed
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Issues list

Obscure TypeError when supplying unused kwargs to Gsolv
#273 opened Sep 4, 2023 by a-ws-m
1
setting different temperature in MDP files leads to incorrect free energies analysis bug configuration help wanted
#266 opened Aug 18, 2023 by orbeckst
2
Suppress matplotlib or seaboarn incomplete figure output when using dihedrals workflow in Jupyter notebook
#260 opened Jul 3, 2023 by cadeduckworth
dihedrals workflow violin plot hue order
#259 opened Jul 3, 2023 by cadeduckworth
@cadeduckworth
Create MDPOW Project Analysis Output Manifest DataFrame/CSV workflows
#244 opened Mar 31, 2023 by cadeduckworth
@cadeduckworth
change pytest fixture scopes to 'session' and add tmpdir methods if required refactoring testing
#235 opened Feb 1, 2023 by cadeduckworth
3
Finish documentation for workflows/dihedrals automation tutorial notebook (ipynb) docs workflows
#232 opened Jan 20, 2023 by cadeduckworth 1.0
1
Implement the new solvents (cyclohexane, toluene) in all scripts
#231 opened Jan 20, 2023 by iorga 1.0
Add documentation for settings in the yml file docs
#209 opened Jun 22, 2022 by VOD555
update example runinput.yml file from docs docs
#206 opened Apr 1, 2022 by orbeckst
1
update docs and README to use GitHub Discussions for questions docs
#205 opened Apr 1, 2022 by orbeckst
2 tasks
merge master and develop into main refactoring
#204 opened Jan 4, 2022 by orbeckst
4 tasks
1.0
@orbeckst
1
Hydrogen Bonding Analysis analysis
#197 opened Sep 13, 2021 by ALescoulie 1.0
2
@cadeduckworth
10
replace bundled tempdir with pytest tmpdir fixture refactoring testing
#194 opened Sep 10, 2021 by orbeckst
2
test the mdpow-* scripts testing
#172 opened Jul 30, 2021 by orbeckst
2 tasks
replace constants in __init__ with scipy.constants refactoring
#171 opened Jul 30, 2021 by orbeckst 1.0
"No such group" during solvation step with octanol and charged solute bug
#154 opened Jun 29, 2021 by rsexton2 1.0
1
@VOD555
2
use alchemlyb plotting functions enhancement scripts
#146 opened Jun 1, 2021 by orbeckst
generic script for solvent free energy differences "mdpow-pxy". configuration enhancement scripts
#145 opened Jun 1, 2021 by orbeckst
Checking for correct ligand code in all input files enhancement
#131 opened Jan 29, 2021 by Ntr9999
add user-defined maxwarn options to all steps (EM, MD_relaxed, MD_NPT) configuration
#116 opened Jul 20, 2020 by iorga
2
remove pybol dependency refactoring testing
#106 opened Apr 16, 2019 by orbeckst
3
add option to use salt
#97 opened Nov 2, 2018 by orbeckst
2 tasks
Bind3P water model enhancement forcefield
#95 opened Feb 3, 2018 by orbeckst
incompatible residue names for OPLS ions bug forcefield
#85 opened Mar 13, 2017 by iorga 1.0
@iorga
6
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