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Minor clean-up to docker build script.
2021-10-20
M. Eric Irrgang
Minor clean-up to docker build script.
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2021-10-11
M. Eric Irrgang
Normalize API tests.
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2021-10-10
M. Eric Irrgang
Satisfy nblib dependencies with updated library targets.
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2021-10-06
M. Eric Irrgang
Begin moving `script` boiler plate from YAML to shell...
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2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interaction...
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2021-08-16
M. Eric Irrgang
Add `breathe` package to CI Python venvs.
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2021-08-11
M. Eric Irrgang
Allow gmxapi Python package to build with all 2021...
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2021-06-16
M. Eric Irrgang
Improve robustness of StopSignalClient test.
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2021-03-03
M. Eric Irrgang
Create a documentation section for GitLab Label guidelines.
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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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2020-10-23
M. Eric Irrgang
Update Docker image build scripts.
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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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2020-09-30
M. Eric Irrgang
Restrict gmxapi pytest tests to `-nt 2`
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2020-09-14
M. Eric Irrgang
Create and use SimulationInput module.
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2020-09-08
Pascal Merz
Remove dependency of EnergyData on t_state
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2020-09-07
M. Eric Irrgang
Replace filename-based initialization functions.
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2020-08-21
M. Eric Irrgang
Accept Python versions higher than 3.8.
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2020-08-06
Mark Abraham
Update minimum tested CUDA to 11.0
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2020-07-31
M. Eric Irrgang
Normalize docker image names.
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2020-07-31
Mark Abraham
Move code to prepare for multisim class
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2020-07-30
M. Eric Irrgang
Move sources for libgmxapi.
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2020-07-15
M. Eric Irrgang
Begin moving installed interface to `api/`
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2020-07-08
Pascal Merz
Separate StatePropagatorData element
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2020-07-07
Kevin Boyd
Fix unsigned integer overflow bug in spline tables
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2020-07-07
Pascal Merz
Annotate modular simulator headers with exposure level
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2020-07-03
Pascal Merz
Separate ModularSimulator and ModularSimulatorAlgorithm
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2020-06-26
Roland Schulz
Change ArrayRef to use a proper iterator
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2020-06-26
Paul Bauer
Minor cleanup in gmx bar
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2020-06-18
Christoph Junghans
cmake: export gmx target
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2020-06-16
M. Eric Irrgang
Improve pytest output handling.
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2020-05-29
M. Eric Irrgang
Handle arbitrary doxygen versions in Docker image build...
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2020-05-29
Paul Bauer
Correct regular expression for clang-tidy.sh
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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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2020-04-27
Mark Abraham
Improved some logic in do_force
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2020-04-24
M. Eric Irrgang
Update bundled pybind.
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2020-04-24
Paul Bauer
Fix parallel testing
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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
Require CMake >=3.13.
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2020-04-13
Paul Bauer
The ugliest hack to fix rebase issues ever
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2020-04-09
Paul Bauer
Add clang-tidy script
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2020-04-09
M. Eric Irrgang
Allow useful CI to run in forks
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2020-04-08
Mark Abraham
Fixes for clang-tidy-9
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2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
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2020-03-25
M. Eric Irrgang
Mock hpccm import so infrastructure docs build easily.
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