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kassonlab
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gmxapi
(outdated) fork of https://gitlab.com/gromacs/gromacs
http://gmxapi.org/
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`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
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