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93 Open 69 Closed
93 Open 69 Closed
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Issues list

gmxapi.commandline_operation seems to have memory leaks
#274 opened Apr 27, 2023 by wehs7661
3
How to implement trjcat?
#268 opened Mar 14, 2021 by sperezconesa
3
Accesing commandline output.
#262 opened Jun 8, 2020 by sperezconesa
@eirrgang
5
Validity checks for WorkSpec updates are not applied consistently. bug
#261 opened May 12, 2020 by eirrgang
Provide long description for gmxapi package
#251 opened Jan 13, 2020 by eirrgang
Enable readthedocs build for >= 0.2a gmxapi pertains to this repository and the Python module support task Task in support of a larger issue
#250 opened Jan 13, 2020 by eirrgang
@eirrgang
Enable readthedocs build for 0.1.0.1 gmxapi pertains to this repository and the Python module support task Task in support of a larger issue
#249 opened Jan 13, 2020 by eirrgang
@eirrgang
Specifications for referencing external data sources in serialized work
#237 opened Oct 23, 2019 by eirrgang gmxapi_workspec_0_2
Avoid race conditions from unsynchronized ensembles enhancement gmxapi pertains to this repository and the Python module support
#231 opened Jul 17, 2019 by eirrgang
@eirrgang @jmhays
3
Provide more support for GROMACS Jenkins testing. gmxapi pertains to this repository and the Python module support sample_restraint pertains specifically to kassonlab/sample_restraint
#216 opened Dec 21, 2018 by eirrgang
5 tasks
@eirrgang
Do more to check for unexpected mpiexec bug
#215 opened Dec 14, 2018 by eirrgang
@eirrgang
Context still thinks it has an active session after Session.close() bug gromacs pertains specifically to GROMACS library support. See kassonlab/gromacs-gmxapi
#214 opened Dec 13, 2018 by eirrgang
5
allow subgraph to be used as an operation
#209 opened Dec 7, 2018 by eirrgang gmxapi_workspec_0_2
Conventions and utilities for Python Operations enhancement
#208 opened Dec 7, 2018 by eirrgang gmxapi_workspec_0_2
@eirrgang
support find_program(gmx) gromacs pertains specifically to GROMACS library support. See kassonlab/gromacs-gmxapi
#207 opened Dec 7, 2018 by eirrgang
Prescribe, proscribe dependencies gmxapi pertains to this repository and the Python module support
#206 opened Dec 7, 2018 by eirrgang gmxapi_workspec_0_2
@eirrgang
Looping operations and subgraph management enhancement gmxapi pertains to this repository and the Python module support
#205 opened Dec 6, 2018 by eirrgang gmxapi_workspec_0_2
11
Make operation inputs and outputs compatible with simulation operation gmxapi pertains to this repository and the Python module support task Task in support of a larger issue
#204 opened Dec 6, 2018 by eirrgang CLI remediation
2
InputFile and OutputFile placeholders for Operations gmxapi pertains to this repository and the Python module support task Task in support of a larger issue
#203 opened Dec 6, 2018 by eirrgang
2 tasks
7
It is not straightforward to set an array of parameters across an array of plugins bug
#202 opened Dec 4, 2018 by eirrgang gmxapi_workspec_0_2
2
It is not obvious how to retrieve named plugins from the context or session after launch
#201 opened Dec 4, 2018 by eirrgang gmxapi_workspec_0_2
1
Python wrapper for CLI programs gmxapi pertains to this repository and the Python module support task Task in support of a larger issue
#198 opened Dec 3, 2018 by eirrgang
@eirrgang
1
Simplify / unify Python detection
#193 opened Nov 30, 2018 by eirrgang
General mapping of inputs and outputs for arbitrary tools. enhancement gmxapi pertains to this repository and the Python module support
#190 opened Nov 30, 2018 by eirrgang
2
Resolve gmxapi versioning with respect to GROMACS releases and packaging gmxapi pertains to this repository and the Python module support gromacs pertains specifically to GROMACS library support. See kassonlab/gromacs-gmxapi sample_restraint pertains specifically to kassonlab/sample_restraint
#188 opened Nov 21, 2018 by eirrgang
3 of 7 tasks
@eirrgang
2
ProTip! Updated in the last three days: updated:>2024-04-26.