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Let gmxapi.commandline access GROMACS installation details.
2021-06-24
M. Eric Irrgang
Let gmxapi.commandline access GROMACS installation...
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2021-06-24
M. Eric Irrgang
Require Python 3.7 for gmxapi in GROMACS 2022
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2021-03-03
M. Eric Irrgang
Create a documentation section for GitLab Label guidelines.
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2020-11-29
M. Eric Irrgang
Improve accessibility of pytest documentation.
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2020-11-20
M. Eric Irrgang
Create CMake targets for each of the modules.
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2020-11-18
M. Eric Irrgang
Replace gmxapi `erroroutput` with `stderr` and `stdout`
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2020-11-17
M. Eric Irrgang
Separate the testutils module.
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2020-11-13
M. Eric Irrgang
Provide a catch-all target for library modules.
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2020-11-12
M. Eric Irrgang
Provide common library headers through new CMake target.
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2020-11-04
M. Eric Irrgang
Establish `api/` as the home for installed headers.
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2020-10-27
M. Eric Irrgang
Use the correct CI script for sample_restraint jobs.
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2020-10-27
M. Eric Irrgang
Update image names in job definitions.
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2020-10-23
M. Eric Irrgang
Update Docker image build scripts.
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2020-10-08
M. Eric Irrgang
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
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2020-10-07
M. Eric Irrgang
Improve gmxPythonDiscovery.cmake
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2020-10-01
M. Eric Irrgang
Use updated images for Python CI jobs.
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2020-09-14
M. Eric Irrgang
Create and use SimulationInput module.
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2020-09-09
M. Eric Irrgang
Explicitly include STL headers used in test.
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2020-09-07
M. Eric Irrgang
Replace filename-based initialization functions.
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2020-08-27
M. Eric Irrgang
Use a heap object for inputrec in gmx::Mdrunner::mdrunner().
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2020-07-29
M. Eric Irrgang
Use GMXAPI CMake option guard for gmxapi target declaration.
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2020-07-11
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
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2020-07-01
M. Eric Irrgang
Clean up simulatorbuilder.h
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2020-05-29
M. Eric Irrgang
Handle arbitrary doxygen versions in Docker image build...
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2020-05-26
M. Eric Irrgang
Normalize gmxapi related release-2020 job logic.
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2020-05-25
M. Eric Irrgang
Reduce console log output from sample_restraint tests.
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2020-05-14
M. Eric Irrgang
Reduce console log output from sample_restraint tests.
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2020-05-12
M. Eric Irrgang
Refine usage of *job:tags* parameter.
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2020-04-27
M. Eric Irrgang
Resolve static analyzer warnings from google tests.
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2020-04-27
M. Eric Irrgang
Avoid temporary strings.
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2020-04-24
M. Eric Irrgang
Update bundled pybind.
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2020-04-23
M. Eric Irrgang
Use CMake 3.12+ facilities for detecting Python.
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2020-04-14
M. Eric Irrgang
Fix invalid gitlab-ci.yml
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2020-04-09
M. Eric Irrgang
Allow useful CI to run in forks
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2020-04-07
M. Eric Irrgang
Prepare Python environments for GitLab CI pipeline.
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2020-04-03
M. Eric Irrgang
Improve gmxapi Python package dependency resolution.
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2020-04-03
M. Eric Irrgang
Prune change-management.rst and update links.
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2020-04-02
M. Eric Irrgang
Modernize some Python subprocess calls.
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2020-03-31
M. Eric Irrgang
Prepare Python environments for GitLab CI pipeline.
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2020-03-31
M. Eric Irrgang
Update scripts for all of the requested pre-commit...
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2020-03-30
M. Eric Irrgang
Require Python 3.6.
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2020-03-27
M. Eric Irrgang
Compartmentalize hpccm build stages.
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2020-03-27
M. Eric Irrgang
Be friendlier w.r.t. linkchecker.
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