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update to Python 3.14 & release

release

Status: Open.

Task

#311 In Becksteinlab/GromacsWrapper;

· orbeckst opened on Oct 21, 2025

conda package installs as version 0.0.0?

installation

Status: Open.

#309 In Becksteinlab/GromacsWrapper;

· orbeckst opened on Aug 12, 2025

Support custom Gromacs executable path and working directory

Status: Open.

#307 In Becksteinlab/GromacsWrapper;

· mcardZH opened on Jul 12, 2025

no console scripts installed in 0.9.0

wontfix

Status: Open.

#279 In Becksteinlab/GromacsWrapper;

· orbeckst opened on Jun 15, 2024

"Unknown command-line option -include" with cbook.add_mdp_includes()

question

Status: Open.

#276 In Becksteinlab/GromacsWrapper;

· a-ws-m opened on Jun 12, 2024

AttributeError: module 'gromacs.tools' has no attribute 'Grompp' when using gmx_mpi only

configuration

documentation

Status: Open.

#262 In Becksteinlab/GromacsWrapper;

· oliviertrottier opened on Oct 20, 2023

use gromologist?

enhancement

Status: Open.

#218 In Becksteinlab/GromacsWrapper;

· orbeckst opened on May 2, 2022

Solvate function doesn't support nn and np input

enhancement

Status: Open.

#208 In Becksteinlab/GromacsWrapper;

· VOD555 opened on Aug 2, 2021

problem with pickle

bug

fileformats

Status: Open.

#193 In Becksteinlab/GromacsWrapper;

· PolyachenkoYA opened on Mar 28, 2021

edit_mdp() should use the MDP parser

Status: Open.

#167 In Becksteinlab/GromacsWrapper;

· orbeckst opened on Mar 2, 2019

list of software that uses GromacsWrapper

paperJOSS paperJOSS paper

Status: Open.

#163 In Becksteinlab/GromacsWrapper;

· orbeckst opened on Aug 27, 2018

mini tutorial for docs

documentation

paperJOSS paperJOSS paper

Status: Open.

#159 In Becksteinlab/GromacsWrapper;

· orbeckst opened on Aug 20, 2018