kassonlab gmxapi issues

kassonlab / gmxapi

(outdated) fork of https://gitlab.com/gromacs/gromacs

http://gmxapi.org/

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issues

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Newest Most commented Recently updated Oldest Least commented Least recently updated

`gmxapi.commandline_operation` seems to have memory leaks

#274 wehs7661 opened 1 year ago
3
How to control the operation of MD by output conformation

#273 ShenWenHuibit closed 1 year ago
1
Patch to work around CMake bug

#272 eirrgang closed 2 years ago
0
How to replace coordinates in the simulation input

#271 ghost closed 2 years ago
1
Using interactive gmx commands such as trjconv within gmxapi

#270 patriciabrandl closed 2 years ago
1
Neural Net potential and py interface

#269 FGMphys closed 3 years ago
1
How to implement trjcat?

#268 sperezconesa opened 3 years ago
3
TypeError when importing gmxapi 0.0.8

#267 sperezconesa closed 3 years ago
9
Gromacs2021b1

#265 eirrgang closed 3 years ago
0
Gmxapi02rc1

#264 eirrgang closed 3 years ago
0
Update master from upstream

#263 eirrgang closed 3 years ago
0
Accesing commandline output.

#262 sperezconesa opened 4 years ago
5
Validity checks for WorkSpec updates are not applied consistently.

#261 eirrgang opened 4 years ago
0
Update master branch

#260 eirrgang closed 4 years ago
0
G16160

#259 eirrgang closed 4 years ago
0
Merge GROMACS master branch

#258 eirrgang closed 4 years ago
0
[wip] Update commandline_operation with features and error checking.

#257 eirrgang closed 4 years ago
2
Merge from upstream.

#256 eirrgang closed 4 years ago
0
commandline_operation should be able to read from STDIN

#255 sperezconesa closed 4 years ago
10
Further clarify versioning.

#254 eirrgang closed 4 years ago
0
gmxapi-252: make gmxapi 0.0.7 install docs less confusing.

#253 eirrgang closed 4 years ago
0
reposority reorganization makes gmxapi 0.0.7 install docs confusing

#252 eirrgang closed 4 years ago
0
Provide long description for gmxapi package

#251 eirrgang opened 4 years ago
0
Enable readthedocs build for >= 0.2a

#250 eirrgang opened 4 years ago
0
Enable readthedocs build for 0.1.0.1

#249 eirrgang opened 4 years ago
0
G14804

#248 eirrgang closed 4 years ago
0
Merge upstream GROMACS master branch

#247 eirrgang closed 4 years ago
0
2020 rc 1

#246 eirrgang closed 4 years ago
0
Beta3

#245 eirrgang closed 4 years ago
0
Prepare GROMACS 2020 beta 3

#244 eirrgang closed 4 years ago
1
Beta2

#243 eirrgang closed 4 years ago
0
Use latest tagged release of mpi4py in CI tests.

#242 eirrgang closed 4 years ago
0
GROMACS 2020 beta 2

#241 eirrgang closed 4 years ago
0
Pybind and setup.py updates

#240 eirrgang closed 4 years ago
0
Merge upstream changes in advance of GROMACS 2020 beta 2

#239 eirrgang closed 4 years ago
0
Update Travis-CI config.

#238 eirrgang closed 4 years ago
0
Specifications for referencing external data sources in serialized work

#237 eirrgang opened 4 years ago
0
Convert CI configuration back to bash scripts

#236 eirrgang closed 4 years ago
0
Handle automatic operation registration in more cases.

#235 eirrgang closed 5 years ago
0
Logic error when checking for operation implementations

#234 eirrgang closed 5 years ago
0
Update context.py

#233 eirrgang closed 5 years ago
0
Invalid attempt to use Context.rank in Context.work setter.

#232 eirrgang closed 5 years ago
0
Avoid race conditions from unsynchronized ensembles

#231 eirrgang opened 5 years ago
3
docker images for 0.0.7

#230 eirrgang closed 4 years ago
2
Make WorkElement attributes explicitly native str type.

#229 eirrgang closed 5 years ago
0
Inconsistent type for WorkElement.namespace and WorkElement.operation

#228 eirrgang closed 5 years ago
0
Merge development to master for 0.0.7 release finalization.

#227 eirrgang closed 5 years ago
0
uninitialized use of py::object

#226 eirrgang closed 5 years ago
0
Tie gmxapi 0.0.7 to GROMACS 2019

#225 eirrgang closed 5 years ago
0
Gmxapi 221

#224 eirrgang closed 5 years ago
3