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(outdated) fork of https://gitlab.com/gromacs/gromacs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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gmxapi-222 Update Travis-CI configuration.

#223 eirrgang closed 5 years ago
0
Travis-CI configuration is out of date.

#222 eirrgang closed 5 years ago
0
Allow an array of plugins to be assigned to an array of ensemble members

#221 jmhays closed 5 years ago
6
Update installation instructions w.r.t. GROMACS 2019.

#220 eirrgang closed 5 years ago
0
Update installation instructions w.r.t. GROMACS 2019.

#219 eirrgang closed 5 years ago
0
update documentation for GROMACS 2019 install

#218 jmhays closed 5 years ago
0
Make sure Context does not contain an active session when it shouldn't.

#217 eirrgang closed 5 years ago
0
Provide more support for GROMACS Jenkins testing.

#216 eirrgang opened 5 years ago
0
Do more to check for unexpected mpiexec

#215 eirrgang opened 5 years ago
0
Context still thinks it has an active session after Session.close()

#214 eirrgang opened 5 years ago
5
Update CMake options required for GROMACS 2019 install

#213 eirrgang closed 5 years ago
2
Improve ccache handling in CI tests

#212 eirrgang closed 5 years ago
1
Doc layout update

#211 eirrgang closed 5 years ago
0
Remove deprecated exceptions.

#210 eirrgang closed 5 years ago
0
allow subgraph to be used as an operation

#209 eirrgang opened 5 years ago
0
Conventions and utilities for Python Operations

#208 eirrgang opened 5 years ago
0
support find_program(gmx)

#207 eirrgang opened 5 years ago
0
Prescribe, proscribe dependencies

#206 eirrgang opened 5 years ago
0
Looping operations and subgraph management

#205 eirrgang opened 5 years ago
11
Make operation inputs and outputs compatible with simulation operation

#204 eirrgang opened 5 years ago
2
InputFile and OutputFile placeholders for Operations

#203 eirrgang opened 5 years ago
7
It is not straightforward to set an array of parameters across an array of plugins

#202 eirrgang opened 5 years ago
2
It is not obvious how to retrieve named plugins from the context or session after launch

#201 eirrgang opened 5 years ago
1
Python wrapper for CLI programs

#200 eirrgang closed 5 years ago
1
Minor clean-up.

#199 eirrgang closed 5 years ago
0
Python wrapper for CLI programs

#198 eirrgang opened 5 years ago
1
Issue deprecation warning for DefaultContext.

#197 eirrgang closed 5 years ago
0
Clean up test_pymd.py

#196 eirrgang closed 5 years ago
0
Rewrite TPR file with updated parameters

#195 eirrgang closed 5 years ago
0
Basic TPR reader

#194 eirrgang closed 5 years ago
0
Simplify / unify Python detection

#193 eirrgang opened 5 years ago
0
TPR file reader

#192 eirrgang closed 5 years ago
0
Infrastructure updates

#191 eirrgang closed 5 years ago
0
General mapping of inputs and outputs for arbitrary tools.

#190 eirrgang opened 5 years ago
2
TPR Utilities

#189 eirrgang closed 5 years ago
1
Resolve gmxapi versioning with respect to GROMACS releases and packaging

#188 eirrgang opened 5 years ago
2
Simulation input tools

#187 eirrgang opened 5 years ago
0
plugin::EnsembleResources has a clumsy protocol

#186 eirrgang opened 5 years ago
1
Merge devel to master

#185 eirrgang closed 5 years ago
0
Reduce coupling to networkx

#184 eirrgang closed 5 years ago
0
Deprecate "steps" keyword argument

#183 eirrgang closed 5 years ago
0
Refine GROMACS integration testing for GROMACS master and client development

#182 eirrgang opened 5 years ago
0
Update documentation build targets

#181 eirrgang closed 5 years ago
0
Gmxapi 177

#180 eirrgang closed 5 years ago
1
sample_restraint configuration should allow disabling googletest download

#179 eirrgang closed 5 years ago
0
Transfer devel branch testing to kassonlab repo.

#178 eirrgang closed 6 years ago
0
Documentation needs updates for 0.0.7 release.

#177 eirrgang closed 5 years ago
5
Reenable CI testing of sample_restraint.

#176 eirrgang closed 6 years ago
0
0.0.6 bug noted in workflow.py is probably fixed in 0.0.7

#175 eirrgang closed 5 years ago
2
Gmxapi 157

#174 eirrgang closed 6 years ago
0

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