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Updated date
Make gmxapi.operation compatible with MPI-based ensemble management.
!2339
· created
Dec 16, 2021
by
M. Eric Irrgang
gmxapi 0.3
release-2022
Bug
Feature
gmxapi
Python
python
Merged
+2
78
Approved
updated
Feb 10, 2022
Improved subgraph and ensemble handling for `gmxapi.mdrun`
!2341
· created
Dec 16, 2021
by
M. Eric Irrgang
gmxapi 0.3
release-2022
Merged
+2
10
Approved
updated
Feb 09, 2022
Python access to some simulation artifacts as files.
!2340
· created
Dec 16, 2021
by
M. Eric Irrgang
gmxapi 0.3
release-2022
Feature
gmxapi
Merged
+3
23
Approved
updated
Jan 22, 2022
Improved Futures handling wrt containers.
!2338
· created
Dec 16, 2021
by
M. Eric Irrgang
gmxapi 0.3
release-2022
Status
Fix uploaded
Task
gmxapi
Merged
+3
14
Approved
updated
Jan 11, 2022
Clean up the Python gmxapi files in preparation for final 0.3 updates.
!2337
· created
Dec 16, 2021
by
M. Eric Irrgang
gmxapi 0.3
release-2022
gmxapi
Python
python
Merged
+2
47
Approved
updated
Jan 11, 2022
Rename `gmxapi.exceptions.NotImplementedError`.
!2348
· created
Dec 19, 2021
by
M. Eric Irrgang
gmxapi 0.3
release-2022
documentation
gmxapi
Merged
+2
6
Approved
updated
Dec 20, 2021
Add *runtime_args* kwarg for gmxapi.mdrun
!2192
· created
Nov 15, 2021
by
M. Eric Irrgang
gmxapi 0.3
master
gmxapi
simulation-input-output
Merged
4
Approved
updated
Nov 29, 2021
Tidying for gmxapi and Python testing.
!2220
· created
Nov 18, 2021
by
M. Eric Irrgang
gmxapi 0.3
master
gmxapi
gmxapi
Python
python
review-effort
low
testing
Merged
Approved
updated
Nov 26, 2021
Improve CLI argument handling for libgmxapi.
!2191
· created
Nov 15, 2021
by
M. Eric Irrgang
gmxapi 0.3
master
gmxapi
simulation-input-output
Merged
6
Approved
updated
Nov 16, 2021