Issues

• gmxapi.commandline_operation seems to have memory leaks

  kassonlab/gmxapi#274 · Filter by author weitse-hsu opened on Apr 27, 2023
  3

• How to implement trjcat?

  kassonlab/gmxapi#268 · Filter by author sperezconesa opened on Mar 14, 2021
  3

• Accesing commandline output.

  kassonlab/gmxapi#262 · Filter by author sperezconesa opened on Jun 8, 2020
  5

  

• Validity checks for WorkSpec updates are not applied consistently.

  bug
  kassonlab/gmxapi#261 · Filter by author eirrgang opened on May 12, 2020

• Provide long description for gmxapi package

  kassonlab/gmxapi#251 · Filter by author eirrgang opened on Jan 13, 2020

• Enable readthedocs build for >= 0.2a

  gmxapitask
  kassonlab/gmxapi#250 · Filter by author eirrgang opened on Jan 13, 2020
  

• Enable readthedocs build for 0.1.0.1

  gmxapitask
  kassonlab/gmxapi#249 · Filter by author eirrgang opened on Jan 13, 2020
  

• Specifications for referencing external data sources in serialized work

  kassonlab/gmxapi#237 · Filter by author eirrgang opened on Oct 23, 2019 · gmxapi_workspec_0_2

• Avoid race conditions from unsynchronized ensembles

  enhancementgmxapi
  kassonlab/gmxapi#231 · Filter by author eirrgang opened on Jul 17, 2019
  3

  

• Provide more support for GROMACS Jenkins testing.

  gmxapisample_restraint
  kassonlab/gmxapi#216 · Filter by author eirrgang opened on Dec 21, 2018
  

• Do more to check for unexpected mpiexec

  bug
  kassonlab/gmxapi#215 · Filter by author eirrgang opened on Dec 14, 2018
  

• Context still thinks it has an active session after Session.close()

  buggromacs
  kassonlab/gmxapi#214 · Filter by author eirrgang opened on Dec 13, 2018
  5

• allow subgraph to be used as an operation

  kassonlab/gmxapi#209 · Filter by author eirrgang opened on Dec 7, 2018 · gmxapi_workspec_0_2

• Conventions and utilities for Python Operations

  enhancement
  kassonlab/gmxapi#208 · Filter by author eirrgang opened on Dec 7, 2018 · gmxapi_workspec_0_2
  

• support find_program(gmx)

  gromacs
  kassonlab/gmxapi#207 · Filter by author eirrgang opened on Dec 7, 2018

• Prescribe, proscribe dependencies

  gmxapi
  kassonlab/gmxapi#206 · Filter by author eirrgang opened on Dec 7, 2018 · gmxapi_workspec_0_2
  

• Looping operations and subgraph management

  enhancementgmxapi
  kassonlab/gmxapi#205 · Filter by author eirrgang opened on Dec 6, 2018 · gmxapi_workspec_0_2
  11

• Make operation inputs and outputs compatible with simulation operation

  gmxapitask
  kassonlab/gmxapi#204 · Filter by author eirrgang opened on Dec 6, 2018 · CLI remediation
  2

• InputFile and OutputFile placeholders for Operations

  gmxapitask
  kassonlab/gmxapi#203 · Filter by author eirrgang opened on Dec 6, 2018
  7

• It is not straightforward to set an array of parameters across an array of plugins

  bug
  kassonlab/gmxapi#202 · Filter by author eirrgang opened on Dec 4, 2018 · gmxapi_workspec_0_2
  2

• It is not obvious how to retrieve named plugins from the context or session after launch

  kassonlab/gmxapi#201 · Filter by author eirrgang opened on Dec 4, 2018 · gmxapi_workspec_0_2
  1

• Python wrapper for CLI programs

  gmxapitask
  kassonlab/gmxapi#198 · Filter by author eirrgang opened on Dec 3, 2018
  1

  

• Simplify / unify Python detection

  kassonlab/gmxapi#193 · Filter by author eirrgang opened on Nov 30, 2018

• General mapping of inputs and outputs for arbitrary tools.

  enhancementgmxapi
  kassonlab/gmxapi#190 · Filter by author eirrgang opened on Nov 30, 2018
  2

• Resolve gmxapi versioning with respect to GROMACS releases and packaging

  gmxapigromacssample_restraint
  kassonlab/gmxapi#188 · Filter by author eirrgang opened on Nov 21, 2018
  2