Becksteinlab/GromacsWrapper issues and pull requests

#173 - 'Logger' object is not callable

Issue - State: closed - Opened by keisuke-yanagisawa about 5 years ago - 2 comments

#172 - test Gromacs 2019

Issue - State: closed - Opened by orbeckst about 5 years ago
Labels: tests

#171 - release 0.8.0

Issue - State: closed - Opened by orbeckst about 5 years ago - 1 comment
Labels: release

#170 - RTD build fails

Issue - State: closed - Opened by orbeckst about 5 years ago - 3 comments
Labels: documentation

#169 - fixed xpm reader for py3

Pull Request - State: closed - Opened by andrejberg about 5 years ago - 3 comments

#168 - Spliting the `solvate` function into two separate functions: `solvate_sol`, `solvate_ion`

Pull Request - State: closed - Opened by VOD555 over 5 years ago - 1 comment

#167 - edit_mdp() should use the MDP parser

Issue - State: open - Opened by orbeckst over 5 years ago - 1 comment

#166 - Support Slurm in gromacs.qsub

Pull Request - State: closed - Opened by VOD555 over 5 years ago - 1 comment

#165 - Add option to ignore suffix of gmx executables

Pull Request - State: closed - Opened by theavey over 5 years ago - 15 comments

#164 - Added function for setting up FEP simulations

Pull Request - State: closed - Opened by PicoCentauri almost 6 years ago - 7 comments

#163 - list of software that uses GromacsWrapper

Issue - State: open - Opened by orbeckst almost 6 years ago - 7 comments
Labels: paper

#162 - more utilities tests

Pull Request - State: closed - Opened by richardjgowers almost 6 years ago - 2 comments

#161 - new function or data `gromacs.gmx_release` to indicate Gromacs release

Issue - State: closed - Opened by orbeckst almost 6 years ago
Labels: enhancement

#160 - fixed coverage badge

Pull Request - State: closed - Opened by orbeckst almost 6 years ago - 1 comment

#159 - mini tutorial for docs

Issue - State: open - Opened by orbeckst almost 6 years ago - 16 comments
Labels: documentation, paper

#158 - JOSS paper

Pull Request - State: open - Opened by orbeckst almost 6 years ago - 5 comments
Labels: work in progress, paper

#157 - explicitly set master branch as default for codecov

Pull Request - State: closed - Opened by orbeckst almost 6 years ago - 1 comment

#156 - codecov shows develop by default

Issue - State: closed - Opened by orbeckst almost 6 years ago - 8 comments

#155 - Utilities tests

Pull Request - State: closed - Opened by richardjgowers almost 6 years ago - 1 comment

#154 - utilities.number_pdbs gives IndexError

Issue - State: closed - Opened by richardjgowers almost 6 years ago - 1 comment

#153 - fixed NDX.write

Pull Request - State: closed - Opened by richardjgowers almost 6 years ago - 1 comment

#152 - NDX.write doesn't work

Issue - State: closed - Opened by richardjgowers almost 6 years ago - 2 comments

#151 - MDPReader not stripping whitespace (as advertised)

Issue - State: closed - Opened by richardjgowers almost 6 years ago

#150 - Issue #149 - MDP writing

Pull Request - State: closed - Opened by richardjgowers almost 6 years ago - 3 comments

#149 - MDP write mangles strings

Issue - State: closed - Opened by richardjgowers almost 6 years ago

#148 - get_GMXRC fails on macOS with brew

Issue - State: closed - Opened by richardjgowers almost 6 years ago - 5 comments
Labels: wontfix

#147 - JOSS paper

Issue - State: open - Opened by orbeckst almost 6 years ago - 20 comments
Labels: paper

#146 - use master branch

Issue - State: closed - Opened by orbeckst almost 6 years ago

#145 - more tests

Pull Request - State: closed - Opened by orbeckst almost 6 years ago - 1 comment

#144 - try caching miniconda and pip on Travis CI

Pull Request - State: closed - Opened by orbeckst almost 6 years ago - 1 comment

#143 - finalize 0.7.0 release

Pull Request - State: closed - Opened by orbeckst almost 6 years ago - 1 comment

#142 - release 0.7.0

Issue - State: closed - Opened by orbeckst almost 6 years ago
Labels: release

#141 - purge traces of RecSQL

Issue - State: closed - Opened by orbeckst almost 6 years ago

#140 - remove obsolete ITP parsing

Pull Request - State: closed - Opened by orbeckst almost 6 years ago - 1 comment

#139 - remove fileformats.itp

Issue - State: closed - Opened by orbeckst almost 6 years ago - 1 comment

#130 - Changed gromacs package for testing

Pull Request - State: closed - Opened by ianmkenney about 6 years ago - 16 comments

#125 - How to use GW to process ss.xpm file of secondary structures (ss)?

Issue - State: closed - Opened by lanselibai over 6 years ago - 21 comments
Labels: fileformats, question

#124 - Using differently named gromacs commands

Issue - State: closed - Opened by theavey about 7 years ago - 4 comments
Labels: question

#123 - setup.py:energy_minimize ignores mdp parameter

Issue - State: closed - Opened by luancarvalhomartins about 7 years ago - 4 comments

#109 - GromacsWrapper via conda

Issue - State: closed - Opened by MamtaMohan over 7 years ago - 13 comments
Labels: installation

#106 - How to use decimate_mean

Issue - State: closed - Opened by frchalaoux over 7 years ago - 8 comments
Labels: question

#101 - WIP: Issue #44 Python 3

Pull Request - State: closed - Opened by dotsdl over 7 years ago - 4 comments
Labels: Python3

#14 - XPM reader does not handle multiple frames

Issue - State: open - Opened by synapticarbors over 11 years ago - 2 comments
Labels: enhancement, fileformats

#13 - Can't access xvg metadata

Issue - State: closed - Opened by bk322 over 11 years ago - 5 comments
Labels: enhancement, fileformats

GitHub / Becksteinlab/GromacsWrapper issues and pull requests